Canonical Smiles : CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
Inchi Key : MXYUKLILVYORSK-HBMCJLEFSA-N
IUPAC : 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
Pubchem ID : 101616
Smiles : CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 337.2
Volume : 373.521
Density : 0.903
nHA : 3
nHD : 1
nRot : 6
nRing : 3
Max Ring : 6
nHet: 3
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 3
TPSA : 40.54
logS : -3.547
logP: 3.186
logD7.4 : 2.998
ABSORPTION
Caco-2 Permeability : -4.915
MDCK Permeability : 0.0000171001
Pgp-inhibitor : 0.831
Pgp-substrate : 0.038
HIA : 0.043
F20% : 0.367
F30% : 0.586
DISTRIBUTION
PPB : 0.74438
VD : 1.845
BBB Penetration : 0.777
Fu : 0.19949
METABOLISM
CYP 1A2 inhibitor : 0.225
CYP 1A2 substrate : 0.415
CYP 2C19 inhibitor : 0.141
CYP 2C19 substrate : 0.906
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0.989
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.855
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MEDICINAL CHEMISTRY
QED : 0.802
SAscore : 3.109
Fsp : 0.409
MCE-18 : 53.161
NPscore : 0.506
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.87
H-HT : 0.372
DILI : 0.027
AMES Toxicity : 0.079
Rat Oral Acute Toxicity : 0.313
FDAMDD : 0.906
Skin Sensitization : 0.672
Carcinogencity : 0.109
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.816
Bioconcentration Factor : 0.899
IGC50 : 4.346
LC50FM : 4.661
LC50DM : 4.921
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.471
NR-ER-LBD : 0.462
NR-PPAR-gamma : 0.003
SR-ARE : 0.278
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.293
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.956
t1/2 : 0.389
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