Canonical Smiles : CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O
Inchi Key : OWGJQNXIWMMDTH-COPRSSIGSA-N
IUPAC : (1S)-2-[(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Pubchem ID : 442646
Smiles : CN1C(CC(O)c2ccccc2)CCCC1CC(O)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 339.22
Volume : 376.157
Density : 0.902
nHA : 3
nHD : 2
nRot : 6
nRing : 3
Max Ring : 6
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 4
TPSA : 43.7
logS : -2.961
logP: 2.801
logD7.4 : 2.596
ABSORPTION
Caco-2 Permeability : -5.04
MDCK Permeability : 0.000017593
Pgp-inhibitor : 0.081
Pgp-substrate : 0.164
HIA : 0.553
F20% : 0.845
F30% : 0.988
DISTRIBUTION
PPB : 0.733478
VD : 1.933
BBB Penetration : 0.648
Fu : 0.273074
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.134
CYP 2D6 inhibitor : 0.988
CYP 2D6 substrate : 0.892
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.912
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MEDICINAL CHEMISTRY
QED : 0.833
SAscore : 3.331
Fsp : 0.455
MCE-18 : 53
NPscore : 0.401
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.825
H-HT : 0.457
DILI : 0.01
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.926
Skin Sensitization : 0.913
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.857
Bioconcentration Factor : 1.363
IGC50 : 4.35
LC50FM : 4.359
LC50DM : 5.669
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.003
NR-ER : 0.484
NR-ER-LBD : 0.603
NR-PPAR-gamma : 0.004
SR-ARE : 0.07
SR-ATAD5 : 0.002
SR-HSE : 0.006
SR-MMP : 0.113
SR-p53 : 0.008
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 : 0
EXCRETION
CL : 10.815
t1/2 : 0.157
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