Canonical Smiles : CC1=CCC(CC1)C(=C)CCC=C(C)CO
Inchi Key : HBVOEGGRCJCMLG-WLRTZDKTSA-N
IUPAC : (2E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,6-dien-1-ol
Pubchem ID : 6536796
Smiles : C=C(CCC=C(C)CO)C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 260.321
Density : 0.846
nHA : 1
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 1
TPSA : 20.23
logS : -3.687
logP: 4.758
logD7.4 : 3.445
ABSORPTION
Caco-2 Permeability : -4.405
MDCK Permeability : 0.00000954415
Pgp-inhibitor : 0.31
Pgp-substrate : 0
HIA : 0.004
F20% : 0.945
F30% : 0.989
DISTRIBUTION
PPB : 0.942959
VD : 3.284
BBB Penetration : 0.906
Fu : 0.033514
METABOLISM
CYP 1A2 inhibitor : 0.5
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.145
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.373
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.642
CYP 3A4 inhibitor : 0.135
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.694
SAscore : 3.599
Fsp : 0.6
MCE-18 : 16.333
NPscore : 3.195
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 : 0.013
H-HT : 0.599
DILI : 0.063
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.372
Skin Sensitization : 0.742
Carcinogencity : 0.83
Eye Corrosion : 0.075
Eye Irritation : 0.932
Respiratory Toxicity : 0.061
Bioconcentration Factor : 1.924
IGC50 : 2.889
LC50FM : 3.89
LC50DM : 5.591
NR-AR : 0.281
NR-AR-LBD: 0.005
NR-AhR : 0.013
NR-Aromatase : 0.026
NR-ER : 0.09
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.005
SR-ARE : 0.05
SR-ATAD5 : 0.006
SR-HSE : 0.13
SR-MMP : 0.143
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.38
t1/2 : 0.332
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