Canonical Smiles : CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1
Inchi Key : JIJQKFPGBBEJNF-UHFFFAOYSA-N
IUPAC : 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one
Pubchem ID : 196216
Smiles : CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.444
Stereo Centers : 2
TPSA : 17.07
logS : -4.505
logP: 3.701
logD7.4 : 3.382
ABSORPTION
Caco-2 Permeability : -4.584
MDCK Permeability : 0.0000196857
Pgp-inhibitor : 0.592
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.930579
VD : 1.381
BBB Penetration : 0.492
Fu : 0.0461795
METABOLISM
CYP 1A2 inhibitor : 0.215
CYP 1A2 substrate : 0.798
CYP 2C19 inhibitor : 0.718
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.377
CYP 2C9 substrate : 0.7
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.318
CYP 3A4 substrate : 0.562
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 4.261
Fsp : 0.533
MCE-18 : 18.087
NPscore : 3.183
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 : 0.023
H-HT : 0.506
DILI : 0.127
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.927
Skin Sensitization : 0.962
Carcinogencity : 0.841
Eye Corrosion : 0.049
Eye Irritation : 0.609
Respiratory Toxicity : 0.926
Bioconcentration Factor : 1.214
IGC50 : 4.41
LC50FM : 4.73
LC50DM : 4.143
NR-AR : 0.055
NR-AR-LBD: 0.075
NR-AhR : 0.004
NR-Aromatase : 0.015
NR-ER : 0.153
NR-ER-LBD : 0.657
NR-PPAR-gamma : 0.049
SR-ARE : 0.855
SR-ATAD5 : 0.006
SR-HSE : 0.881
SR-MMP : 0.06
SR-p53 : 0.546
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.947
t1/2 : 0.717
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