Canonical Smiles : CC1CCC(=C(C)C)C(=O)C1
Inchi Key : NZGWDASTMWDZIW-MRVPVSSYSA-N
IUPAC : (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
Pubchem ID : 442495
Smiles : CC(C)=C1CCC(C)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 1
TPSA : 17.07
logS : -2.814
logP: 2.755
logD7.4 : 2.957
ABSORPTION
Caco-2 Permeability : -4.484
MDCK Permeability : 0.0000220951
Pgp-inhibitor : 0.02
Pgp-substrate : 0.003
HIA : 0.007
F20% : 0.316
F30% : 0.019
DISTRIBUTION
PPB : 0.814116
VD : 0.799
BBB Penetration : 0.84
Fu : 0.267348
METABOLISM
CYP 1A2 inhibitor : 0.708
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.482
CYP 2C19 substrate : 0.872
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.576
CYP 2D6 inhibitor : 0.153
CYP 2D6 substrate : 0.467
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.35
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MEDICINAL CHEMISTRY
QED : 0.488
SAscore : 3.193
Fsp : 0.7
MCE-18 : 17.294
NPscore : 1.513
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.135
DILI : 0.252
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.891
FDAMDD : 0.377
Skin Sensitization : 0.84
Carcinogencity : 0.841
Eye Corrosion : 0.766
Eye Irritation : 0.956
Respiratory Toxicity : 0.953
Bioconcentration Factor : 0.722
IGC50 : 3.005
LC50FM : 3.638
LC50DM : 3.856
NR-AR : 0.025
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.005
NR-ER : 0.193
NR-ER-LBD : 0.096
NR-PPAR-gamma : 0.004
SR-ARE : 0.063
SR-ATAD5 : 0.005
SR-HSE : 0.313
SR-MMP : 0.008
SR-p53 : 0.024
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.213
t1/2 : 0.733
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