Canonical Smiles : CC1CCC(CC1=O)C(=C)C
Inchi Key : AZOCECCLWFDTAP-BDAKNGLRSA-N
IUPAC : (2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Pubchem ID : 443181
Smiles : C=C(C)C1CCC(C)C(=O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 17.07
logS : -2.151
logP: 2.222
logD7.4 : 1.613
ABSORPTION
Caco-2 Permeability : -4.384
MDCK Permeability : 0.0000246469
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.193
F30% : 0.003
DISTRIBUTION
PPB : 0.539705
VD : 1.038
BBB Penetration : 0.984
Fu : 0.401954
METABOLISM
CYP 1A2 inhibitor : 0.121
CYP 1A2 substrate : 0.762
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.569
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 3.423
Fsp : 0.7
MCE-18 : 18.118
NPscore : 2.118
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 : 0.013
H-HT : 0.433
DILI : 0.182
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.168
Skin Sensitization : 0.084
Carcinogencity : 0.77
Eye Corrosion : 0.373
Eye Irritation : 0.891
Respiratory Toxicity : 0.463
Bioconcentration Factor : 0.572
IGC50 : 2.205
LC50FM : 2.745
LC50DM : 4.278
NR-AR : 0.162
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.01
NR-ER : 0.101
NR-ER-LBD : 0.219
NR-PPAR-gamma : 0.011
SR-ARE : 0.028
SR-ATAD5 : 0.011
SR-HSE : 0.016
SR-MMP : 0.018
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.904
t1/2 : 0.723
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