Canonical Smiles : Cc1=Cc(C(Cc1)C(C)C)O
Inchi Key : Hpohauwwddphrs-Zjuuuordsa-N
IUPAC : (1R,6R)-3-Methyl-6-Propan-2-Ylcyclohex-2-En-1-Ol
Pubchem ID : 85568
Smiles : CC1=CC(O)C(C(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 2
TPSA : 20.23
logS : -2.451
logP: 2.863
logD7.4 : 2.716
ABSORPTION
Caco-2 Permeability : -4.237
MDCK Permeability : 0.0000184893
Pgp-inhibitor : 0
Pgp-substrate : 0.05
HIA : 0.007
F20% : 0.638
F30% : 0.148
DISTRIBUTION
PPB : 0.918584
VD : 1.043
BBB Penetration : 0.913
Fu : 0.0779229
METABOLISM
CYP 1A2 inhibitor : 0.217
CYP 1A2 substrate : 0.653
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.887
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.355
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.385
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.582
Fsp : 0.8
MCE-18 : 17.111
NPscore : 2.817
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.342
DILI : 0.324
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.02
Skin Sensitization : 0.062
Carcinogencity : 0.218
Eye Corrosion : 0.01
Eye Irritation : 0.617
Respiratory Toxicity : 0.086
Bioconcentration Factor : 1.23
IGC50 : 2.56
LC50FM : 3.23
LC50DM : 4.836
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.178
NR-ER-LBD : 0.222
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.003
SR-HSE : 0.25
SR-MMP : 0.031
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
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 : 9.274
t1/2 : 0.473
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