Canonical Smiles : CC1CCC(CC1)C(C)C
Inchi Key : CFJYNSNXFXLKNS-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-ylcyclohexane
Pubchem ID : 7459
Smiles : CC1CCC(C(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 140.16
Volume : 172.96
Density : 0.81
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 0
logS : -5.129
logP: 4.763
logD7.4 : 4.645
ABSORPTION
Caco-2 Permeability : -4.343
MDCK Permeability : 0.0000193093
Pgp-inhibitor : 0
Pgp-substrate : 0.073
HIA : 0.003
F20% : 0.134
F30% : 0.667
DISTRIBUTION
PPB : 0.968898
VD : 2.501
BBB Penetration : 0.685
Fu : 0.0190984
METABOLISM
CYP 1A2 inhibitor : 0.355
CYP 1A2 substrate : 0.666
CYP 2C19 inhibitor : 0.299
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.544
CYP 2C9 substrate : 0.917
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.061
CYP 3A4 substrate : 0.298
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 1.994
Fsp : 1
MCE-18 : 9.6
NPscore : 0.47
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.048
DILI : 0.459
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.011
Skin Sensitization : 0.25
Carcinogencity : 0.056
Eye Corrosion : 0.985
Eye Irritation : 0.991
Respiratory Toxicity : 0.052
Bioconcentration Factor : 3.044
IGC50 : 4.031
LC50FM : 4.237
LC50DM : 4.585
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.246
NR-ER-LBD : 0.143
NR-PPAR-gamma : 0.003
SR-ARE : 0.018
SR-ATAD5 : 0.002
SR-HSE : 0.116
SR-MMP : 0.004
SR-p53 : 0.001
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 : 8.269
t1/2 : 0.137
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