Canonical Smiles : C1Ccc(Cc1)C(Ccn2Ccccc2)(C3=Cc=Cc=C3)O.Cl
Inchi Key : Qdwjjtjnxakqkd-Uhfffaoysa-N
IUPAC : 1-Cyclohexyl-1-Phenyl-3-Piperidin-1-Ylpropan-1-Ol;Hydrochloride
Pubchem ID : 66007
Smiles : OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 301.24
Volume : 340.684
Density : 0.884
nHA : 2
nHD : 1
nRot : 5
nRing : 3
Max Ring : 6
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 1
TPSA : 23.47
logS : -4.344
logP: 4.313
logD7.4 : 3.814
ABSORPTION
Caco-2 Permeability : -4.654
MDCK Permeability : 0.0000132884
Pgp-inhibitor : 0.9
Pgp-substrate : 0.379
HIA : 0.006
F20% : 0.042
F30% : 0.01
DISTRIBUTION
PPB : 0.725653
VD : 3.732
BBB Penetration : 0.992
Fu : 0.246889
METABOLISM
CYP 1A2 inhibitor : 0.091
CYP 1A2 substrate : 0.644
CYP 2C19 inhibitor : 0.098
CYP 2C19 substrate : 0.693
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.025
CYP 2D6 inhibitor : 0.991
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.622
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MEDICINAL CHEMISTRY
QED : 0.875
SAscore : 2.618
Fsp : 0.7
MCE-18 : 54.706
NPscore : -0.429
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.861
H-HT : 0.275
DILI : 0.015
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.145
FDAMDD : 0.806
Skin Sensitization : 0.945
Carcinogencity : 0.066
Eye Corrosion : 0.004
Eye Irritation : 0.073
Respiratory Toxicity : 0.978
Bioconcentration Factor : 1.557
IGC50 : 4.629
LC50FM : 4.668
LC50DM : 4.255
NR-AR : 0.686
NR-AR-LBD: 0.006
NR-AhR : 0.065
NR-Aromatase : 0.825
NR-ER : 0.192
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.005
SR-ARE : 0.118
SR-ATAD5 : 0.007
SR-HSE : 0.584
SR-MMP : 0.259
SR-p53 : 0.014
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 : 8.785
t1/2 : 0.02
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