Canonical Smiles : CC1=CCC(CC1)C(=CCC=C(C)C)C
Inchi Key : YHBUQBJHSRGZNF-UHFFFAOYSA-N
IUPAC : 1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene
Pubchem ID : 86597
Smiles : CC(C)=CCC=C(C)C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 1
TPSA : 0
logS : -5.814
logP: 6.581
logD7.4 : 4.666
ABSORPTION
Caco-2 Permeability : -4.502
MDCK Permeability : 0.0000140318
Pgp-inhibitor : 0.129
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.966
F30% : 0.994
DISTRIBUTION
PPB : 0.925185
VD : 6.444
BBB Penetration : 0.212
Fu : 0.0502623
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.204
CYP 2C19 inhibitor : 0.605
CYP 2C19 substrate : 0.681
CYP 2C9 inhibitor : 0.577
CYP 2C9 substrate : 0.841
CYP 2D6 inhibitor : 0.194
CYP 2D6 substrate : 0.415
CYP 3A4 inhibitor : 0.434
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 3.496
Fsp : 0.6
MCE-18 : 16.333
NPscore : 2.65
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.972
DILI : 0.042
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.053
Skin Sensitization : 0.906
Carcinogencity : 0.791
Eye Corrosion : 0.593
Eye Irritation : 0.973
Respiratory Toxicity : 0.098
Bioconcentration Factor : 3.054
IGC50 : 3.027
LC50FM : 5.107
LC50DM : 6.018
NR-AR : 0.02
NR-AR-LBD: 0.004
NR-AhR : 0.013
NR-Aromatase : 0.009
NR-ER : 0.067
NR-ER-LBD : 0.462
NR-PPAR-gamma : 0.005
SR-ARE : 0.087
SR-ATAD5 : 0.004
SR-HSE : 0.6
SR-MMP : 0.356
SR-p53 : 0.005
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 : 17.581
t1/2 : 0.092
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