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Details of : Captopril acid
Canonical Smiles : CC(CS)C(=O)N1CCCC1C(=O)O
Inchi Key : FAKRSMQSSFJEIM-RQJHMYQMSA-N
IUPAC : (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
Pubchem ID : 44093
Smiles : CC(CS)C(=O)N1CCCC1C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 217.08
Volume : 206.267
Density : 1.052
nHA : 4
nHD : 1
nRot : 4
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 2
TPSA : 57.61
logS : -0.608
logP: 0.272
logD7.4 : -0.328
ABSORPTION
Caco-2 Permeability : -5.897
MDCK Permeability : 0.0000530157
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.13
F20% : 0.007
F30% : 0.009
DISTRIBUTION
PPB : 0.318909
VD : 0.307
BBB Penetration : 0.27
Fu : 0.618819
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.105
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.825
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.213
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.682
SAscore : 3.033
Fsp : 0.778
MCE-18 : 20
NPscore : 0.113
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.84
DILI : 0.813
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.031
Skin Sensitization : 0.281
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.047
Respiratory Toxicity : 0.589
Bioconcentration Factor : 0.325
IGC50 : 2.735
LC50FM : 3.394
LC50DM : 3.974
NR-AR : 0.396
NR-AR-LBD: 0.006
NR-AhR : 0.013
NR-Aromatase : 0.005
NR-ER : 0.345
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.01
SR-ARE : 0.163
SR-ATAD5 : 0.007
SR-HSE : 0.02
SR-MMP : 0.01
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.358
t1/2 : 0.86
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