Canonical Smiles : CC1CCC(C(C1)O)C(C)C
Inchi Key : NOOLISFMXDJSKH-UHFFFAOYSA-N
IUPAC : 5-methyl-2-propan-2-ylcyclohexan-1-ol
Pubchem ID : 1254
Smiles : CC1CCC(C(C1)O)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 156.15
Volume : 181.75
Density : 0.859
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 3
TPSA : 20.23
logS : -2.73
logP: 3.022
logD7.4 : 3.25
ABSORPTION
Caco-2 Permeability : -4.323
MDCK Permeability : 0.0000273173
Pgp-inhibitor : 0
Pgp-substrate : 0.04
HIA : 0.005
F20% : 0.066
F30% : 0.375
DISTRIBUTION
PPB : 0.822564
VD : 1.132
BBB Penetration : 0.832
Fu : 0.12294
METABOLISM
CYP 1A2 inhibitor : 0.25
CYP 1A2 substrate : 0.707
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.855
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.373
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.307
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MEDICINAL CHEMISTRY
QED : 0.618
SAscore : 3.353
Fsp : 1
MCE-18 : 18.2
NPscore : 1.864
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.093
DILI : 0.124
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.021
Skin Sensitization : 0.281
Carcinogencity : 0.083
Eye Corrosion : 0.631
Eye Irritation : 0.939
Respiratory Toxicity : 0.293
Bioconcentration Factor : 1.286
IGC50 : 3.326
LC50FM : 3.437
LC50DM : 4.283
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.38
NR-ER-LBD : 0.577
NR-PPAR-gamma : 0.002
SR-ARE : 0.014
SR-ATAD5 : 0.002
SR-HSE : 0.098
SR-MMP : 0.026
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 : 14.327
t1/2 : 0.354
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