Canonical Smiles : CC1=CC(=O)C(=CC1=O)C(C)C
Inchi Key : KEQHJBNSCLWCAE-UHFFFAOYSA-N
IUPAC : 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Pubchem ID : 10281
Smiles : CC1=CC(=O)C(=CC1=O)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.08
Volume : 179.994
Density : 0.912
nHA : 2
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 40.46
logS : -2.367
logP: 3.08
logD7.4 : 2.835
ABSORPTION
Caco-2 Permeability : -4.562
MDCK Permeability : 0.0000182087
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.904
F30% : 0.17
DISTRIBUTION
PPB : 0.91094
VD : 0.831
BBB Penetration : 0.091
Fu : 0.0974789
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.926
CYP 2C19 inhibitor : 0.235
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.306
CYP 2C9 substrate : 0.807
CYP 2D6 inhibitor : 0.616
CYP 2D6 substrate : 0.833
CYP 3A4 inhibitor : 0.17
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.485
Fsp : 0.2
MCE-18 : 8
NPscore : 1.354
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.051
DILI : 0.348
AMES Toxicity : 0.291
Rat Oral Acute Toxicity : 0.462
FDAMDD : 0.902
Skin Sensitization : 0.928
Carcinogencity : 0.283
Eye Corrosion : 0.669
Eye Irritation : 0.97
Respiratory Toxicity : 0.723
Bioconcentration Factor : 1.1
IGC50 : 4.363
LC50FM : 4.208
LC50DM : 5.058
NR-AR : 0.04
NR-AR-LBD: 0.007
NR-AhR : 0.887
NR-Aromatase : 0.052
NR-ER : 0.572
NR-ER-LBD : 0.771
NR-PPAR-gamma : 0.017
SR-ARE : 0.568
SR-ATAD5 : 0.034
SR-HSE : 0.85
SR-MMP : 0.878
SR-p53 : 0.4
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.232
t1/2 : 0.778
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