Datasets:
jablonkagroup
/
caco2_wang-multimodal

Dataset card Data Studio Files Community
compound_name
stringclasses
136 values
SMILES
stringclasses
135 values
permeability
float64
-7.39
-3.78
split
stringclasses
1 value
SMILES_ORIGINAL
stringclasses
135 values
IMAGE
imagewidth (px)
300
300
SELFIES
stringclasses
135 values
InChIKey
stringclasses
135 values
IUPAC
stringclasses
135 values
template_original
stringclasses
16 values
template
stringlengths
67
724
(-)-epicatechin
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
-6.22
test
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][S]
PFTAWBLQPZVEMU-UHFFFAOYSA-N
2-(3,4-dihydroxycyclohexa-1,3,5-trien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 has a Caco-2 cell effective permeability of -6.220 cm/s.
dexamethasone b D glucuronide
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
-6.12
test
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
UBHXMSIBGRGDSX-DCSHZXMSSA-N
(2R,3R,4R,5S,6S)-6-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O has a Caco-2 permeability of -6.120 cm/s.
glycine-valine acyclovir
CC(=O)C(NC(=O)CN)c1ccc(O)cc1
-5.28
test
CC(=O)C(NC(=O)CN)c1ccc(O)cc1
[C][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
MMNYDRYPRMBCRF-UHFFFAOYSA-N
2-azanyl-N-[1-(4-hydroxyphenyl)-2-oxidanylidene-propyl]ethanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(=O)C(NC(=O)CN)c1ccc(O)cc1 has a Caco-2 permeability of -5.280 cm/s.
guanabenz
NC(N)=N/N=C/c1c(Cl)cccc1Cl
-4.68
test
NC(N)=N/N=C/c1c(Cl)cccc1Cl
[N][C][Branch1][C][N][=N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
WDZVGELJXXEGPV-YIXHJXPBSA-N
2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES NC(N)=N/N=C/c1c(Cl)cccc1Cl has a Caco-2 permeability of -4.680 cm/s.
acetaminophen
CC(=O)Nc1ccc(O)cc1
-4.44
test
CC(=O)Nc1ccc(O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
RZVAJINKPMORJF-UHFFFAOYSA-N
N-(4-hydroxycyclohexa-1,3,5-trien-1-yl)acetamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(=O)Nc1ccc(O)cc1 has a Caco-2 cell permeability of -4.440 cm/s.
lisinopril
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
-7.39
test
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
[N][C][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
RLAWWYSOJDYHDC-BZSNNMDCSA-N
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O has a Caco-2 permeability of -7.390 cm/s.
naproxen
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
-4.66
test
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C]
CMWTZPSULFXXJA-VIFPVBQESA-N
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 has a Caco-2 cell effective permeability of -4.660 cm/s.
naproxen sodium
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+]
-4.33
test
COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+]
[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C].[Na+1]
CDBRNDSHEYLDJV-UHFFFAOYSA-M
sodium;2-(6-methoxynaphthalen-2-yl)propanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+] has a Caco-2 cell effective permeability of -4.330 cm/s.
N-carbobenzoxy-tryptophan
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
-5.8
test
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
[O][=C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
AHYFYYVVAXRMKB-UHFFFAOYSA-N
3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 has a Caco-2 permeability of -5.800 cm/s.
sulfasalazine
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
-5.378171
test
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O]
NCEXYHBECQHGNR-QZQOTICOSA-N
2-oxidanyl-5-[(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O has a Caco-2 cell permeability of -5.378 cm/s.
benzoic acid
O=C(O)c1ccccc1
-4.005
test
O=C(O)c1ccccc1
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
WPYMKLBDIGXBTP-UHFFFAOYSA-N
benzoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(O)c1ccccc1 has a Caco-2 cell permeability of -4.005 cm/s.
cephalexin
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
-6.36
test
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][S][C][Ring2][Ring1][#Branch1]
ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 has a Caco-2 cell permeability of -6.360 cm/s.
cephalexin acetylated
CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1
-6.63
test
CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1
[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][S][C][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
KTXQFHYQZFMPJG-UHFFFAOYSA-N
7-[(2-acetamido-2-phenyl-ethanoyl)amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1 has a Caco-2 permeability of -6.630 cm/s.
7
CNS(=O)(=O)c1ccc(Cl)cc1
-4.186419
test
CNS(=O)(=O)c1ccc(Cl)cc1
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
PJHYEBDREIJPKX-UHFFFAOYSA-N
4-chloro-N-methylbenzenesulfonamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CNS(=O)(=O)c1ccc(Cl)cc1 has a Caco-2 permeability of -4.186 cm/s.
Metoprolol
COCCc1ccc(OCC(O)CNC(C)C)cc1
-4.349301
test
COCCc1ccc(OCC(O)CNC(C)C)cc1
[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]
IUBSYMUCCVWXPE-UHFFFAOYSA-N
1-[4-(2-methoxyethyl)cyclohexa-1,3,5-trien-1-yl]oxy-3-(propan-2-ylamino)propan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COCCc1ccc(OCC(O)CNC(C)C)cc1 has a Caco-2 cell permeability of -4.349 cm/s.
2h
CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
-4.60206
test
CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1]
NDUITOJEZKAZBB-LLVKDONJSA-N
ethyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 has a Caco-2 cell effective permeability of -4.602 cm/s.
1
COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
-4.468521
test
COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1]
WZZIQHIQMWJNLU-LLVKDONJSA-N
methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 has a Caco-2 cell permeability of -4.469 cm/s.
883-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]phenylacetamide (14a)
C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1
-5.049879
test
C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][S]
MXBNEZNLOFMGED-UHFFFAOYSA-N
2-phenyl-N-[2-(1-phenylethenyl)-1,3-dioxan-5-yl]ethanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 has a Caco-2 cell effective permeability of -5.050 cm/s.
107-zidovudine
Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O
-5.185087
test
Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O
[C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N-1][NH1+1][=N][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O]
IHOBRAYMCPRMCF-XLPZGREQSA-N
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-iminoazaniumylazanide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O has a Caco-2 permeability of -5.185 cm/s.
174-Guanabenz
NC(N)=N/N=C/c1c(Cl)cccc1Cl
-4.363412
test
NC(N)=N/N=C/c1c(Cl)cccc1Cl
[N][C][Branch1][C][N][=N][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
WDZVGELJXXEGPV-YIXHJXPBSA-N
2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES NC(N)=N/N=C/c1c(Cl)cccc1Cl has a Caco-2 permeability of -4.363 cm/s.
205-Fluoxetine
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
-4.929962
test
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 has a Caco-2 cell effective permeability of -4.930 cm/s.
285-Ephedrine
CN[C@@H](C)[C@@H](O)c1ccccc1
-4.9914
test
CN[C@@H](C)[C@@H](O)c1ccccc1
[C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
KWGRBVOPPLSCSI-WCBMZHEXSA-N
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CN[C@@H](C)[C@@H](O)c1ccccc1 has a Caco-2 cell permeability of -4.991 cm/s.
403-Atorvastatin
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O
-5.309804
test
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O
[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
XUKUURHRXDUEBC-SVBPBHIXSA-N
(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O has a Caco-2 permeability of -5.310 cm/s.
Amphetamine sulfate
C[C@H](N)Cc1ccccc1
-4.39
test
C[C@H](N)Cc1ccccc1
[C][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
KWTSXDURSIMDCE-QMMMGPOBSA-N
(2S)-1-phenylpropan-2-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES C[C@H](N)Cc1ccccc1 has a Caco-2 cell effective permeability of -4.390 cm/s.
Artesunate
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
-5.4
test
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
[C][C][C][C][C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O][C][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1][C][Ring1][Branch2][Ring2][Ring1][Branch1][O][O][Ring1][Branch2]
FIHJKUPKCHIPAT-UHFFFAOYSA-N
4-oxo-4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]butanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 has a Caco-2 cell permeability of -5.400 cm/s.
Atorvastatin
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
-5.31
test
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
XUKUURHRXDUEBC-KAYWLYCHSA-N
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O has a Caco-2 permeability of -5.310 cm/s.
Bisoprolol
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
-4.76
test
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C]
VHYCDWMUTMEGQY-UHFFFAOYSA-N
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 has a Caco-2 cell effective permeability of -4.760 cm/s.
Bupropion
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
-3.951954
test
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
[C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
SNPPWIUOZRMYNY-UHFFFAOYSA-N
2-(tert-butylamino)-1-(3-chlorocyclohexa-2,4,6-trien-1-yl)propan-1-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 has a Caco-2 cell permeability of -3.952 cm/s.
Cetirizine
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-5.5
test
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[O][=C][Branch1][C][O][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2]
ZKLPARSLTMPFCP-UHFFFAOYSA-N
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]aceticacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 has a Caco-2 cell permeability of -5.500 cm/s.
Chloroquine
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
-4.55
test
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1]
WHTVZRBIWZFKQO-UHFFFAOYSA-N
4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 has a Caco-2 cell effective permeability of -4.550 cm/s.
Chlorzoxazone
O=c1[nH]c2cc(Cl)ccc2o1
-4.19
test
O=c1[nH]c2cc(Cl)ccc2o1
[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
TZFWDZFKRBELIQ-UHFFFAOYSA-N
5-chloro-3H-1,3-benzoxazol-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=c1[nH]c2cc(Cl)ccc2o1 has a Caco-2 permeability of -4.190 cm/s.
Dextromethorphan
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
-4.74
test
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
MKXZASYAUGDDCJ-UHFFFAOYSA-N
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3 has a Caco-2 permeability of -4.740 cm/s.
Enalaprilat
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
-5.88
test
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
[C][C@H1][Branch2][Ring1][Ring2][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
LZFZMUMEGBBDTC-NWANDNLSSA-N
(2R)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O has a Caco-2 cell effective permeability of -5.880 cm/s.
Fluoxetine
CNCCC(Oc1ccc(C)cc1)c1ccccc1
-4.55
test
CNCCC(Oc1ccc(C)cc1)c1ccccc1
[C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
HBZGYXADKHAYTM-UHFFFAOYSA-N
N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CNCCC(Oc1ccc(C)cc1)c1ccccc1 has a Caco-2 cell effective permeability of -4.550 cm/s.
Lamivudine
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
-5.42
test
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
[N][C][C][=C][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C]
JTEGQNOMFQHVDC-NKWVEPMBSA-N
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 has a Caco-2 cell effective permeability of -5.420 cm/s.
Lomefloxacin
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
-4.8
test
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1]
ZEKZLJVOYLTDKK-UHFFFAOYSA-N
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 has a Caco-2 cell effective permeability of -4.800 cm/s.
Nelfinavir
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
-6.15
test
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C]
QAGYKUNXZHXKMR-HKWSIXNMSA-N
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C has a Caco-2 permeability of -6.150 cm/s.
Olopatadine
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
-5.01
test
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1]
JBIMVDZLSHOPLA-LSCVHKIXSA-N
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 has a Caco-2 cell permeability of -5.010 cm/s.
Promazine
CN(C)CCCN1c2ccccc2Sc2ccccc21
-4.38
test
CN(C)CCCN1c2ccccc2Sc2ccccc21
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
ZGUGWUXLJSTTMA-UHFFFAOYSA-N
N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CN(C)CCCN1c2ccccc2Sc2ccccc21 has a Caco-2 permeability of -4.380 cm/s.
Rofecoxib
NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
-4.62
test
NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C]
KKUOWOQXXDOGDC-UHFFFAOYSA-N
4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfonamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 has a Caco-2 permeability of -4.620 cm/s.
Sorivudine (BVaraU)
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
-5.39
test
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=C][Ring1][S][/C][=C][/Br]
GCQYYIHYQMVWLT-HQNLTJAPSA-N
5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br has a Caco-2 cell permeability of -5.390 cm/s.
Zomepirac
Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
-4.61
test
Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
[C][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
ZXVNMYWKKDOREA-UHFFFAOYSA-N
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 has a Caco-2 cell permeability of -4.610 cm/s.
N-Acetyl-D-valyl-D-phenylalanine N-Methylamide (3a)
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C
-5.390024
test
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C]
XXPVTTLGDCSDFS-HUUCEWRRSA-N
(2R)-2-acetamido-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C has a Caco-2 cell permeability of -5.390 cm/s.
Betaxolol ester
CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
-4.130081
test
CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
RMCCVMBYOLNQFN-UHFFFAOYSA-N
[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] cyclopropanecarboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 has a Caco-2 permeability of -4.130 cm/s.
Epinephrine
CNCC(O)c1ccc(O)c(O)c1
-6.018865
test
CNCC(O)c1ccc(O)c(O)c1
[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
UCTWMZQNUQWSLP-UHFFFAOYSA-N
4-[1-hydroxy-2-(methylamino)ethyl]cyclohexa-1,3,5-triene-1,2-diol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CNCC(O)c1ccc(O)c(O)c1 has a Caco-2 cell permeability of -6.019 cm/s.
Fleroxacin
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
-4.809974
test
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
[C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2]
XBJBPGROQZJDOJ-UHFFFAOYSA-N
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 has a Caco-2 cell effective permeability of -4.810 cm/s.
BVaraU
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br
-5.39897
test
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br
[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring1][S][/C][=C][/Br]
GCQYYIHYQMVWLT-AADLVWAJSA-N
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br has a Caco-2 cell permeability of -5.399 cm/s.
H 95/71
CC(C)NCC(O)COc1ccc(NC=O)cc1
-5.427984
test
CC(C)NCC(O)COc1ccc(NC=O)cc1
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Ring2][N][C][=O][C][=C][Ring1][=Branch2]
XRTJUQUBUGUQLA-UHFFFAOYSA-N
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]formamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)NCC(O)COc1ccc(NC=O)cc1 has a Caco-2 cell effective permeability of -5.428 cm/s.
PNU-184148
O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1
-4.430899
test
O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1
[O][=C][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=S][C][C][C][Ring1][Ring1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F][C][C][Ring2][Ring1][#Branch2]
GBGSQPWVUKYRIX-HNNXBMFYSA-N
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1 has a Caco-2 permeability of -4.431 cm/s.
PNU-184421
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1
-4.378376
test
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1
[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1]
FIMPFIHOGOZRIN-HNNXBMFYSA-N
N-[[(5S)-3-[4-(6-cyanopyridin-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1 has a Caco-2 permeability of -4.378 cm/s.
PNU-179399
NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
-5.888028
test
NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
[N][C][=Branch1][C][=S][N][C][C@H1][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1]
OXTPTXFMDKIQLD-LBPRGKRZSA-N
[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 has a Caco-2 cell effective permeability of -5.888 cm/s.
6MAQH (W2)
O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
-4.849622
test
O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
[O][=C][Branch1][Ring1][C][S][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
KQBNGYXGCIUPHR-UHFFFAOYSA-N
N-quinolin-8-yl-6-[(2-sulfanylacetyl)amino]hexanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12 has a Caco-2 permeability of -4.850 cm/s.
5'-L-isoleucyl-floxuridine
CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-5.59088
test
CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O]
MTZBZYAJEXXVEX-IZDQBGMHSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-azanyl-3-methyl-pentanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O has a Caco-2 cell effective permeability of -5.591 cm/s.
Icariin
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
-6.229206
test
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
[C][O][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=N][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring2][=C]
TZJALUIVHRYQQB-NVSFNVNISA-N
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 has a Caco-2 cell permeability of -6.229 cm/s.
MEN14268
O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
-5.047879
test
O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
[O][=C][Branch2][Ring2][=C][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
UUYFYCJBQNCVMV-VWLOTQADSA-N
N-[1-[[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1 has a Caco-2 cell permeability of -5.048 cm/s.
MEN14745
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
-5.220924
test
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
[O][=C][Branch2][Ring2][=C][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
WUPBILRCQRTNRF-RUZDIDTESA-N
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1 has a Caco-2 permeability of -5.221 cm/s.
12d
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
-5.959303
test
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
[C][N][C][=N][C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][C]
IDHGAQOVWWBGFK-UHFFFAOYSA-N
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1 has a Caco-2 permeability of -5.959 cm/s.
25a
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
-5.769776
test
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
[O][=C][Branch2][Branch1][N][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][Ring2][Ring2][Ring2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
QWEZKFRCENTWML-SSEXGKCCSA-N
N-[1-[[(2R)-1-[[4-(4-morpholin-4-ylpiperidin-1-yl)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 has a Caco-2 cell permeability of -5.770 cm/s.
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl linoleate (1)
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
-4.849852
test
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
FGOKPUICGOMSAS-ACSZUUMQSA-N
[(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] (9Z,12Z)-octadeca-9,12-dienoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 has a Caco-2 cell permeability of -4.850 cm/s.
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl oleate (2)
CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
-5.010164
test
CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
HFUOLENQOHODBX-UTSRZXRRSA-N
[(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] (Z)-octadec-9-enoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 has a Caco-2 permeability of -5.010 cm/s.
Compound D
COc1ccc(/C=C/CCO)cc1OC
-4.842843
test
COc1ccc(/C=C/CCO)cc1OC
[C][O][C][=C][C][=C][Branch1][=Branch1][/C][=C][/C][C][O][C][=C][Ring1][O][O][C]
HJXARZMWFOEQTO-HWKANZROSA-N
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc(/C=C/CCO)cc1OC has a Caco-2 cell effective permeability of -4.843 cm/s.
YH439
Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
-4.51
test
Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
[C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][S][C][S][Ring1][Ring2][=N][Ring2][Ring1][Ring1]
WOUUWUGULFOVHG-UHFFFAOYSA-N
propan-2-yl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1 has a Caco-2 cell effective permeability of -4.510 cm/s.
D-Phe-D-Ala-D-Ser-OH
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
-6.281999
test
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
UHRNIXJAGGLKHP-MVWJERBFSA-N
(2R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O has a Caco-2 permeability of -6.282 cm/s.
Dexloxiglumide
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
-5.140131
test
CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
[C][C][C][C][C][N][Branch1][=Branch1][C][C][C][O][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
QNQZBKQEIFTHFZ-GOSISDBHSA-N
(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 has a Caco-2 cell permeability of -5.140 cm/s.
16
COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
-5.60103
test
COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
[C][O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch1]
DSRYWCFQVDZVPR-HNNXBMFYSA-N
2,6-dichloro-N-[(2S)-1-hydroxy-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propan-2-yl]benzamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1 has a Caco-2 permeability of -5.601 cm/s.
TMC435350 (32c)
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
-5.07786
test
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][/C][=C][\C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][=C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][Ring2][Ring2][=N][=C][Ring2][Ring2][P][C]
JTZZSQYMACOLNN-VDWJNHBNSA-N
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C has a Caco-2 cell effective permeability of -5.078 cm/s.
32f
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
-5.238286
test
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][O][C@@H1][C][C@H1][C][=Branch1][C][=O][N][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][/C][=C][\C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][O][C][Ring2][Ring1][=C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=N][C][Ring2][Ring2][=N][=C][Ring2][Ring2][P][Cl]
FSFUVODFJRFRKJ-INIBMZLISA-N
(1R,4R,6S,7Z,15R,17R)-17-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl has a Caco-2 cell permeability of -5.238 cm/s.
DG (13)
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
-6.92041
test
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O]
WKUHPOMCLBLCOV-MIUGBVLSSA-N
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O has a Caco-2 permeability of -6.920 cm/s.
4-(Pyridin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide (3)
O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
-5.158072
test
O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
QTSMTVDWAMIJBE-UHFFFAOYSA-N
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1 has a Caco-2 cell permeability of -5.158 cm/s.
9
O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
-5.100363
test
O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
HPQJCFJZSWQYAT-UHFFFAOYSA-N
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethoxy)phenyl]-1,2-thiazole-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1 has a Caco-2 cell permeability of -5.100 cm/s.
N-(3-tertbutylphenyl)-4-(pyridin-4-ylmethylamino)isothiazole-3-carboxamide (11)
CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
-5.251683
test
CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
ZMVIIRCGNJMLDL-UHFFFAOYSA-N
N-(3-tert-butylphenyl)-4-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1 has a Caco-2 permeability of -5.252 cm/s.
14
O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
-5.26061
test
O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][S][C][=C][Ring1][Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
UWSYIJITQUJEEK-UHFFFAOYSA-N
N-(3-bromophenyl)-4-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1 has a Caco-2 cell effective permeability of -5.261 cm/s.
D-Glu(OBzl)-Ala
CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
-5.691252
test
CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O
[C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
GHMAXWBOBDCGPW-KFJBMODSSA-N
2-[[(2S)-2-azanyl-5-oxidanylidene-5-phenylmethoxy-pentanoyl]amino]propanoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O has a Caco-2 cell permeability of -5.691 cm/s.
D-Ser(Bzl)-Ala
CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
-5.9907
test
CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O
[C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
HAPBSWYZBIDWOY-UMJHXOGRSA-N
2-[[(2S)-2-azanyl-3-phenylmethoxy-propanoyl]amino]propanoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O has a Caco-2 permeability of -5.991 cm/s.
Epigallocatechin (EGC)
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
-6.828407
test
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring1][P]
XMOCLSLCDHWDHP-IUODEOHRSA-N
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 has a Caco-2 permeability of -6.828 cm/s.
OXe
CC(=O)NC(O)CNc1ccc(C(C)=O)cc1
-5.22
test
CC(=O)NC(O)CNc1ccc(C(C)=O)cc1
[C][C][=Branch1][C][=O][N][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
CKGZYUAEHSVQRO-UHFFFAOYSA-N
N-[2-[(4-ethanoylphenyl)amino]-1-oxidanyl-ethyl]ethanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(=O)NC(O)CNc1ccc(C(C)=O)cc1 has a Caco-2 permeability of -5.220 cm/s.
1-naphthol
Oc1cccc2ccccc12
-4.49
test
Oc1cccc2ccccc12
[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
KJCVRFUGPWSIIH-UHFFFAOYSA-N
naphthalen-1-ol
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Oc1cccc2ccccc12 has a Caco-2 cell effective permeability of -4.490 cm/s.
5'-L-Val-FUdR
CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-5.29
test
CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O]
IBFDWUGEQRCTOQ-LCVSCUNMSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-azanyl-3-methyl-butanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O has a Caco-2 cell effective permeability of -5.290 cm/s.
5'-L-Leu-FUdR
CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-6.01
test
CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O]
IBFDWUGEQRCTOQ-RCWTZXSCSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl(2S)-2-azanyl-3-methyl-butanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O has a Caco-2 cell permeability of -6.010 cm/s.
Methylparaben
COC(=O)c1ccc(O)cc1
-4.46
test
COC(=O)c1ccc(O)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
LXCFILQKKLGQFO-UHFFFAOYSA-N
methyl4-hydroxycyclohexa-1,3,5-triene-1-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COC(=O)c1ccc(O)cc1 has a Caco-2 permeability of -4.460 cm/s.
Butylparaben
CCCCOC(=O)c1ccc(O)cc1
-4.49
test
CCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
QFOHBWFCKVYLES-UHFFFAOYSA-N
butyl4-hydroxybenzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCCCOC(=O)c1ccc(O)cc1 has a Caco-2 permeability of -4.490 cm/s.
Octylparaben
CCCCCCCCOC(=O)c1ccc(O)cc1
-4.88
test
CCCCCCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
RIKCMEDSBFQFAL-UHFFFAOYSA-N
octyl4-hydroxycyclohexa-1,3,5-triene-1-carboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCCCCCCCOC(=O)c1ccc(O)cc1 has a Caco-2 cell permeability of -4.880 cm/s.
Org 34037
Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
-4.72
test
Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1
[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
XICYCTYGBYOVDK-UHFFFAOYSA-N
6-(4-chlorophenyl)-2,3,5,6-tetrahydroimidazo[2,1-a]isoquinoline
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1 has a Caco-2 cell permeability of -4.720 cm/s.
Amfenac
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1
-4.52
test
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1
[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
SOYCMDCMZDHQFP-UHFFFAOYSA-N
2-(2-amino-3-benzoylphenyl)acetic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 has a Caco-2 cell effective permeability of -4.520 cm/s.
Paraoxon
CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
-4.69
test
CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1
[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][O][O][C][=C][Ring1][=Branch2]
PABNIDWPAXZVPS-UHFFFAOYSA-N
[4-(dihydroxyamino)phenyl] diethyl phosphate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1 has a Caco-2 cell permeability of -4.690 cm/s.
Sulfasalamide
NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
-5.708872
test
NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
[N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][=N][/N][=N][/C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O]
CAIMEYZKYGTEHI-GHVJWSGMSA-N
2-[2-oxidanyl-5-[(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]ethanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O has a Caco-2 cell permeability of -5.709 cm/s.
betazolol ester
CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
-4.52
test
CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1
[C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
RMCCVMBYOLNQFN-OAQYLSRUSA-N
[(2R)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl]cyclopropanecarboxylate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1 has a Caco-2 cell effective permeability of -4.520 cm/s.
2f
COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
-4.744728
test
COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1]
CTTRNBSBIYRLLN-SNVBAGLBSA-N
methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 has a Caco-2 cell permeability of -4.745 cm/s.
2g
COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
-4.568636
test
COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1]
FISOJWXCEZIQPU-SNVBAGLBSA-N
methyl4-chloro-2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 has a Caco-2 cell effective permeability of -4.569 cm/s.
Cisapride
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
-4.52
test
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][O][C]
DCSUBABJRXZOMT-UHFFFAOYSA-N
4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC has a Caco-2 cell permeability of -4.520 cm/s.
Methyldopa
C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
-6.619894
test
C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
[C][C@@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
CJCSPKMFHVPWAR-SNVBAGLBSA-N
(2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O has a Caco-2 cell permeability of -6.620 cm/s.
N-Acetyl-D-leucyl-D-phenylalanine N-Methylamide (4)
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O
-5.214224
test
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O]
NJNNKSGOBUNLHA-HZPDHXFCSA-N
(2R)-2-acetamido-4-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O has a Caco-2 permeability of -5.214 cm/s.
10
N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
-7.031226
test
N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1
[N][=C][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#C]
SZTDZPPTMKDUAQ-UHFFFAOYSA-N
3-[2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-4-piperazin-1-yl-butyl]benzenecarboximidamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 has a Caco-2 cell permeability of -7.031 cm/s.
5'-L-glycyl-L-leucyl-floxuridine
CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-5.200675
test
CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[C][C][Branch1][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O]
SEZHTSJNDLIZFF-BOZUGAJUSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-(2-azanylethanoylamino)-4-methyl-pentanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O has a Caco-2 cell effective permeability of -5.201 cm/s.
N-[5-[(4-Dimethylaminobenzoyl)amino]pentyl]-2-mercaptoacetamide (S2)
CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
-5.132448
test
CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][Ring2][Ring1][Ring1]
SGOHSANPZHQNKM-UHFFFAOYSA-N
4-(dimethylamino)-N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1 has a Caco-2 cell effective permeability of -5.132 cm/s.
Vorinostat (SAHA-suberoylanilide hydroxamic acid)
O=C(CCCCCCC(=O)Nc1ccccc1)NO
-5.629466
test
O=C(CCCCCCC(=O)Nc1ccccc1)NO
[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O]
WAEXFXRVDQXREF-UHFFFAOYSA-N
N'-hydroxy-N-phenyloctanediamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES O=C(CCCCCCC(=O)Nc1ccccc1)NO has a Caco-2 cell permeability of -5.629 cm/s.
10b
CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
-5.328951
test
CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
[C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]
SQYYANNTSKMXLF-HSZRJFAPSA-N
N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 has a Caco-2 permeability of -5.329 cm/s.
Ethylparaben
CCOC(=O)c1ccc(O)cc1
-4.810291
test
CCOC(=O)c1ccc(O)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
NUVBSKCKDOMJSU-UHFFFAOYSA-N
ethyl4-hydroxybenzoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of CCOC(=O)c1ccc(O)cc1 has a Caco-2 permeability of -4.810 cm/s.
3'-L-Ile-FUdR
CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO
-5.56
test
CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO
[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][C@H1][Ring1][=C][C][O]
FDDDGHQUKSWDLZ-IXLGGCIWSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl](2S,3S)-2-azanyl-3-methyl-pentanoate
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO has a Caco-2 cell effective permeability of -5.560 cm/s.
5'-L-Asp-FUdR
NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-6.49
test
NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
[N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@H1][Ring1][=C][O]
DEMJKVUJSKHPIJ-UXGQUHLOSA-N
3-azanyl-4-[[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]-4-oxidanylidene-butanoicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES representation of NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O has a Caco-2 cell permeability of -6.490 cm/s.