Canonical Smiles : Coc(=O)Nc1=Nc2=Cc=Cc=C2N1
Inchi Key : Twfzgcmqglpbsx-Uhfffaoysa-N
IUPAC : Methyl N-(1H-Benzimidazol-2-Yl)Carbamate
Pubchem ID : 25429
Smiles : COC(=O)N=c1[nH]c2ccccc2[nH]1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 191.07
Volume : 184.496
Density : 1.036
nHA : 5
nHD : 2
nRot : 2
nRing : 2
Max Ring : 9
nHet: 5
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 70.24
logS : -1.829
logP: 1.391
logD7.4 : 1.644
ABSORPTION
Caco-2 Permeability : -4.558
MDCK Permeability : 0.0000481427
Pgp-inhibitor : 0.001
Pgp-substrate : 0.118
HIA : 0.452
F20% : 0.002
F30% : 0.236
DISTRIBUTION
PPB : 0.428683
VD : 0.807
BBB Penetration : 0.99
Fu : 0.584585
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.977
CYP 2C19 inhibitor : 0.257
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.064
CYP 2D6 inhibitor : 0.1
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.1
CYP 3A4 substrate : 0.829
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MEDICINAL CHEMISTRY
QED : 0.656
SAscore : 2.804
Fsp : 0.111
MCE-18 : 10
NPscore : -0.727
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.995
DILI : 0.947
AMES Toxicity : 0.97
Rat Oral Acute Toxicity : 0.972
FDAMDD : 0.898
Skin Sensitization : 0.636
Carcinogencity : 0.946
Eye Corrosion : 0.004
Eye Irritation : 0.544
Respiratory Toxicity : 0.95
Bioconcentration Factor : 0.319
IGC50 : 2.439
LC50FM : 3.702
LC50DM : 5.77
NR-AR : 0.177
NR-AR-LBD: 0.006
NR-AhR : 0.892
NR-Aromatase : 0.011
NR-ER : 0.102
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.002
SR-ARE : 0.04
SR-ATAD5 : 0.173
SR-HSE : 0.006
SR-MMP : 0.024
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.92
t1/2 : 0.913
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