Canonical Smiles : C1CN(C(=O)C1O)CC2=CC=CC=C2N
Inchi Key : RMYSBMSWMABVQT-SNVBAGLBSA-N
IUPAC : (3R)-1-[(2-aminophenyl)methyl]-3-hydroxypyrrolidin-2-one
Pubchem ID : 92470596
Smiles : Nc1ccccc1CN1CCC(=O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.11
Volume : 210.728
Density : 0.978
nHA : 4
nHD : 3
nRot : 2
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 1
TPSA : 66.56
logS : -0.871
logP: 0.251
logD7.4 : -0.22
ABSORPTION
Caco-2 Permeability : -4.95
MDCK Permeability : 0.0000477956
Pgp-inhibitor : 0
Pgp-substrate : 0.727
HIA : 0.018
F20% : 0.003
F30% : 0.111
DISTRIBUTION
PPB : 0.201675
VD : 3.447
BBB Penetration : 0.415
Fu : 0.794791
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.432
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.069
CYP 2D6 inhibitor : 0.303
CYP 2D6 substrate : 0.817
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.686
SAscore : 2.98
Fsp : 0.364
MCE-18 : 37.4
NPscore : -0.05
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.21
DILI : 0.091
AMES Toxicity : 0.299
Rat Oral Acute Toxicity : 0.366
FDAMDD : 0.055
Skin Sensitization : 0.467
Carcinogencity : 0.542
Eye Corrosion : 0.005
Eye Irritation : 0.063
Respiratory Toxicity : 0.445
Bioconcentration Factor : 0.289
IGC50 : 1.67
LC50FM : 2.569
LC50DM : 3.781
NR-AR : 0.024
NR-AR-LBD: 0.004
NR-AhR : 0.419
NR-Aromatase : 0.005
NR-ER : 0.08
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.003
SR-ARE : 0.045
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.023
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.392
t1/2 : 0.863
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