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
2c
N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
-7
test
N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
[N][=C][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][P][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][S][=C][Ring2][Ring2][C]
CMCYVWKFRRVLKG-UHFFFAOYSA-N
2-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-5-(trifluoromethyl)pyrazole-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 N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1 has a Caco-2 cell effective permeability of -7.000 cm/s.
zidovudine
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
-5.06
test
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
[C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O]
HBOMLICNUCNMMY-XLPZGREQSA-N
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-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 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O has a Caco-2 cell permeability of -5.060 cm/s.
amfenac sodium
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
-4.52
test
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O].[Na+1]
QZNJPJDUBTYMRS-UHFFFAOYSA-M
sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate
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.O.[Na+] has a Caco-2 cell effective permeability of -4.520 cm/s.
epinephrine
CNC[C@H](O)c1ccc(O)c(O)c1
-6.125
test
CNC[C@H](O)c1ccc(O)c(O)c1
[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
UCTWMZQNUQWSLP-VIFPVBQESA-N
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-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 CNC[C@H](O)c1ccc(O)c(O)c1 has a Caco-2 cell permeability of -6.125 cm/s.
1033-Dextromethorphan (DEM)
COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
-4.628932
test
COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
MKXZASYAUGDDCJ-KBAYOESNSA-N
(1R,9R,10S)-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 representation of COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 has a Caco-2 cell permeability of -4.629 cm/s.
Sulfanilic acid
Nc1ccc(S(=O)(=O)O)cc1
-5.43
test
Nc1ccc(S(=O)(=O)O)cc1
[N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
HVBSAKJJOYLTQU-UHFFFAOYSA-N
4-aminocyclohexa-1,3,5-triene-1-sulfonicacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES Nc1ccc(S(=O)(=O)O)cc1 has a Caco-2 cell permeability of -5.430 cm/s.
Methyl gallate
COC(=O)c1cc(O)c(O)c(O)c1
-5.39
test
COC(=O)c1cc(O)c(O)c(O)c1
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
FBSFWRHWHYMIOG-UHFFFAOYSA-N
methyl 3,4,5-trihydroxybenzoate
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)c1cc(O)c(O)c(O)c1 has a Caco-2 permeability of -5.390 cm/s.
alminoprofen
C=C(C)CNc1ccc(C(C)C(=O)O)cc1
-4.34
test
C=C(C)CNc1ccc(C(C)C(=O)O)cc1
[C][=C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
FPHLBGOJWPEVME-UHFFFAOYSA-N
2-[4-(2-methylprop-2-enylamino)phenyl]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 C=C(C)CNc1ccc(C(C)C(=O)O)cc1 has a Caco-2 cell permeability of -4.340 cm/s.
5'-L-leucyl-L-glycyl-floxuridine
CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O
-5.420681
test
CC(C)CC(N)C(=O)NCC(=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][C][N][C][=Branch1][C][=O][N][C][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]
TYJUAOADSAYVLK-JUIFTKJUSA-N
[(2S,3R,5S)-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl2-[(2-azanyl-4-methyl-pentanoyl)amino]ethanoate
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)CC(N)C(=O)NCC(=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 -5.421 cm/s.
Guanabenz
NC(N)=NN=Cc1c(Cl)cccc1Cl
-4.33
test
NC(N)=NN=Cc1c(Cl)cccc1Cl
[N][C][Branch1][C][N][=N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
WDZVGELJXXEGPV-UHFFFAOYSA-N
2-[(2,6-dichlorocyclohexa-1,3,5-trien-1-yl)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 representation of NC(N)=NN=Cc1c(Cl)cccc1Cl has a Caco-2 cell permeability of -4.330 cm/s.
enalapril
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
-5.672
test
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
GBXSMTUPTTWBMN-XIRDDKMYSA-N
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-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 representation of CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O has a Caco-2 cell permeability of -5.672 cm/s.
Netivudine (882C87)
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
-5.168746
test
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
[C][C][#C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][C][Ring1][S][=O]
QLOCVMVCRJOTTM-SDNRWEOFSA-N
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidine-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 CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O has a Caco-2 cell effective permeability of -5.169 cm/s.
N-Acetyl-D-alanine Phenethylamide (8)
CC(=O)N[C@H](C)C(=O)NCCc1ccccc1
-4.609533
test
CC(=O)N[C@H](C)C(=O)NCCc1ccccc1
[C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
MCDHEYHDZSVVDX-SNVBAGLBSA-N
(2R)-2-acetamido-N-(2-phenylethyl)propanamide
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)N[C@H](C)C(=O)NCCc1ccccc1 has a Caco-2 permeability of -4.610 cm/s.
N-Acetyl-D-alanyl-D-phenylalanine N-Methylamide (2)
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O
-5.74844
test
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](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][C][C][N][C][Branch1][C][C][=O]
YCAVXKLBMDQQNF-ZWNOBZJWSA-N
(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]-N-methyl-3-phenylpropanamide
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 CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O has a Caco-2 permeability of -5.748 cm/s.
EF5292
CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1
-4.44
test
CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][O][C][C][Ring2][Ring1][P]
TWESEFIUIFCUKF-UHFFFAOYSA-N
2,2-dimethylpropanoyloxymethyl 4-[4-[2-[4-(2-cyclohexyloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-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 CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 has a Caco-2 permeability of -4.440 cm/s.
Ac-D-phe-NH2
CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
-5.10009
test
CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O]
LRSBEAVFLIKKIO-JTQLQIEISA-N
(2S)-2-acetamido-3-phenylpropanamide
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)N[C@@H](Cc1ccccc1)C(N)=O has a Caco-2 cell effective permeability of -5.100 cm/s.
(-)-Epicatechin (36)
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
-6.431192
test
Oc1cc(O)c2c(c1)O[C@H](c1ccc(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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][S]
PFTAWBLQPZVEMU-UKRRQHHQSA-N
(2R,3R)-2-(3,4-dihydroxyphenyl)-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)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 has a Caco-2 cell effective permeability of -6.431 cm/s.
Ketamine
CNC1(c2ccccc2Cl)CCCCC1=O
-4.26
test
CNC1(c2ccccc2Cl)CCCCC1=O
[C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O]
YQEZLKZALYSWHR-UHFFFAOYSA-N
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-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 CNC1(c2ccccc2Cl)CCCCC1=O has a Caco-2 permeability of -4.260 cm/s.
26
Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
-4.69
test
Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
[C][N][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][P][C][C][Ring2][Ring1][O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O]
UQAJLTTZWHXNJH-UHFFFAOYSA-N
10-[4-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]butyl]phenothiazine-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 Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O has a Caco-2 cell permeability of -4.690 cm/s.
Tanshinol (TSL)
O=C(O)C(O)Cc1ccc(O)c(O)c1
-5.91182
test
O=C(O)C(O)Cc1ccc(O)c(O)c1
[O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
PAFLSMZLRSPALU-UHFFFAOYSA-N
3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
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)C(O)Cc1ccc(O)c(O)c1 has a Caco-2 cell effective permeability of -5.912 cm/s.
Promethazine
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
-3.777772
test
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C]
PWWVAXIEGOYWEE-UHFFFAOYSA-N
N,N-dimethyl-1-phenothiazin-10-ylpropan-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 CC(CN1c2ccccc2Sc2ccccc21)N(C)C has a Caco-2 cell permeability of -3.778 cm/s.
6
NS(=O)(=O)c1ccc(Cl)cc1
-4.262013
test
NS(=O)(=O)c1ccc(Cl)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
HHHDJHHNEURCNV-UHFFFAOYSA-N
4-chlorobenzenesulfonamide
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 NS(=O)(=O)c1ccc(Cl)cc1 has a Caco-2 cell permeability of -4.262 cm/s.
H 244/45
CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
-5.219842
test
CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]
BPENFEPYBVXUII-UHFFFAOYSA-N
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanamide
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 CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 has a Caco-2 permeability of -5.220 cm/s.
Phencyclidine (PCP)
c1ccc(C2(N3CCCCC3)CCCCC2)cc1
-4.48
test
c1ccc(C2(N3CCCCC3)CCCCC2)cc1
[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C]
JTJMJGYZQZDUJJ-UHFFFAOYSA-N
1-(1-phenylcyclohexyl)piperidine
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 c1ccc(C2(N3CCCCC3)CCCCC2)cc1 has a Caco-2 cell effective permeability of -4.480 cm/s.
Lisinopril
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
-6.66
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-OKZBNKHCSA-N
(2R)-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 NCCCC[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 -6.660 cm/s.
N-Acetyl-D-valine Phenethylamide (9a)
CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C
-4.461091
test
CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
KDWYUXCCSWVIAK-CQSZACIVSA-N
(2R)-2-acetamido-3-methyl-N-(2-phenylethyl)butanamide
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)N[C@@H](C(=O)NCCc1ccccc1)C(C)C has a Caco-2 permeability of -4.461 cm/s.
meloxicam
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
-4.71
test
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
[C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1]
ZRVUJXDFFKFLMG-UHFFFAOYSA-N
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-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 Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 has a Caco-2 cell effective permeability of -4.710 cm/s.
884-14b
C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1
-5.050366
test
C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][P]
KSOAVMSTMKUCJJ-SCWSEQNSSA-N
N-[(2S,4S,5R)-4-methyl-2-(1-phenylethenyl)-1,3-dioxan-5-yl]-2-phenylacetamide
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(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 has a Caco-2 cell effective permeability of -5.050 cm/s.
Propylparaben
CCCOC(=O)c1ccc(O)cc1
-4.39
test
CCCOC(=O)c1ccc(O)cc1
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
QELSKZZBTMNZEB-UHFFFAOYSA-N
propyl4-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 CCCOC(=O)c1ccc(O)cc1 has a Caco-2 cell permeability of -4.390 cm/s.
N-Acetylglycine Phenethylamide (7)
CC(=O)NCC(=O)NCCc1ccccc1
-4.659778
test
CC(=O)NCC(=O)NCCc1ccccc1
[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
BZJOLOZPKTYROY-UHFFFAOYSA-N
2-acetamido-N-(2-phenylethyl)acetamide
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)NCC(=O)NCCc1ccccc1 has a Caco-2 permeability of -4.660 cm/s.
N-Acetyl-D-leucine Phenethylamide (10)
CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1
-4.513246
test
CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1
[C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
UQRRAVPPYXIXRC-OAHLLOKOSA-N
(2R)-2-acetamido-4-methyl-N-(2-phenylethyl)pentanamide
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)N[C@H](CC(C)C)C(=O)NCCc1ccccc1 has a Caco-2 cell permeability of -4.513 cm/s.
30d
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
-5.79794
test
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
[O][=C][Branch2][Branch1][=Branch1][N][C][Branch2][Ring2][#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][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][Ring2][Ring1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
QBTIOECDQQPIDD-GDLZYMKVSA-N
N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-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)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 has a Caco-2 cell effective permeability of -5.798 cm/s.
32b
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)nc2c1
-4.888028
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)nc2c1
[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]
SQRWDJFVRRUGCD-PEYMYBIGSA-N
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-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 representation of 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)nc2c1 has a Caco-2 permeability of -4.888 cm/s.
cyclo[Trp-Ala-Gly-Gly-Asp-Ala]
CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
-7.030758
test
CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
[C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Ring2][=Branch1][=O]
ROCLNPMDNXXUSB-UHFFFAOYSA-N
2-[8-(1H-indol-3-ylmethyl)-5,11-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]aceticacid
The molecule with the {SMILES__description} {#representation of |!}{SMILES#} has a {permeability__names__noun} of {permeability#} {permeability__units}.
The molecule with the SMILES CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O has a Caco-2 cell effective permeability of -7.031 cm/s.
22
Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
-5.229574
test
Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
[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][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
RSGWIQGBPJPOEK-UHFFFAOYSA-N
N-[4-methyl-3-(trifluoromethyl)phenyl]-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 representation of Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F has a Caco-2 cell effective permeability of -5.230 cm/s.
5-chlorosalicylic acid
O=C(O)c1cc(Cl)ccc1O
-4.98
test
O=C(O)c1cc(Cl)ccc1O
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
NKBASRXWGAGQDP-UHFFFAOYSA-N
5-chloro-2-hydroxybenzoicacid
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)c1cc(Cl)ccc1O has a Caco-2 permeability of -4.980 cm/s.
(-)-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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on 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, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CC(=O)C(NC(=O)CN)c1ccc(O)cc1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES NC(N)=N/N=C/c1c(Cl)cccc1Cl, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CC(=O)Nc1ccc(O)cc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES COc1ccc2cc([C@H](C)C(=O)O)ccc2c1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES COc1ccc2cc(C(C)C(=O)[O-])ccc2c1.[Na+], the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(O)c1ccccc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CNS(=O)(=O)c1ccc(Cl)cc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES COCCc1ccc(OCC(O)CNC(C)C)cc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES NC(N)=N/N=C/c1c(Cl)cccc1Cl, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CN[C@@H](C)[C@@H](O)c1ccccc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES C[C@H](N)Cc1ccccc1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on 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, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=c1[nH]c2cc(Cl)ccc2o1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CNCCC(Oc1ccc(C)cc1)c1ccccc1, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation 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, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CN(C)CCCN1c2ccccc2Sc2ccccc21, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CNCC(O)c1ccc(O)c(O)c1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CC(C)NCC(O)COc1ccc(NC=O)cc1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES 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, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1, the molecule has a Caco-2 cell effective 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation COc1ccc(/C=C/CCO)cc1OC, the molecule has a Caco-2 cell 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES representation Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1, the molecule has a Caco-2 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O, the molecule 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
Based on the {SMILES__description} {#representation |!}{SMILES#}, the molecule has a {permeability__names__noun} of {permeability#} {permeability__units}.
Based on the SMILES CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1, the molecule has a Caco-2 cell permeability of -5.140 cm/s.