Canonical Smiles : CC(=C1CC(C(CC1=O)(C)C=C)C(=C)C)C
Inchi Key : ABLPGPHZENVRRH-DZGCQCFKSA-N
IUPAC : (4S,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one
Pubchem ID : 10955018
Smiles : C=CC1(C)CC(=O)C(=C(C)C)CC1C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 2
TPSA : 17.07
logS : -4.356
logP: 3.786
logD7.4 : 3.979
ABSORPTION
Caco-2 Permeability : -4.575
MDCK Permeability : 0.0000233988
Pgp-inhibitor : 0.505
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.256
F30% : 0.001
DISTRIBUTION
PPB : 0.754043
VD : 1.763
BBB Penetration : 0.212
Fu : 0.177733
METABOLISM
CYP 1A2 inhibitor : 0.133
CYP 1A2 substrate : 0.644
CYP 2C19 inhibitor : 0.397
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.21
CYP 2D6 inhibitor : 0.311
CYP 2D6 substrate : 0.526
CYP 3A4 inhibitor : 0.674
CYP 3A4 substrate : 0.526
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MEDICINAL CHEMISTRY
QED : 0.504
SAscore : 4.381
Fsp : 0.533
MCE-18 : 25.826
NPscore : 2.609
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.056
DILI : 0.145
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.471
FDAMDD : 0.385
Skin Sensitization : 0.201
Carcinogencity : 0.573
Eye Corrosion : 0.123
Eye Irritation : 0.527
Respiratory Toxicity : 0.968
Bioconcentration Factor : 2.15
IGC50 : 3.349
LC50FM : 4.988
LC50DM : 6.028
NR-AR : 0.012
NR-AR-LBD: 0.004
NR-AhR : 0.008
NR-Aromatase : 0.017
NR-ER : 0.081
NR-ER-LBD : 0.347
NR-PPAR-gamma : 0.005
SR-ARE : 0.118
SR-ATAD5 : 0.01
SR-HSE : 0.257
SR-MMP : 0.101
SR-p53 : 0.218
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 : 2
EXCRETION
CL : 9.45
t1/2 : 0.215
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