Canonical Smiles : CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C
Inchi Key : FZPYMZUVXJUAQA-ZDUSSCGKSA-N
IUPAC : (6S)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
Pubchem ID : 14367555
Smiles : CC(C)=CC(=O)CC(C)C1=CCC(C)=CC1
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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 : 8
Flexibility : 0.5
Stereo Centers : 1
TPSA : 17.07
logS : -4.421
logP: 4.401
logD7.4 : 3.493
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000191433
Pgp-inhibitor : 0.715
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.983
F30% : 0.99
DISTRIBUTION
PPB : 0.909077
VD : 2.8
BBB Penetration : 0.184
Fu : 0.0614318
METABOLISM
CYP 1A2 inhibitor : 0.713
CYP 1A2 substrate : 0.413
CYP 2C19 inhibitor : 0.882
CYP 2C19 substrate : 0.855
CYP 2C9 inhibitor : 0.553
CYP 2C9 substrate : 0.888
CYP 2D6 inhibitor : 0.137
CYP 2D6 substrate : 0.745
CYP 3A4 inhibitor : 0.252
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 3.99
Fsp : 0.533
MCE-18 : 17.391
NPscore : 2.588
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.186
DILI : 0.304
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.846
Skin Sensitization : 0.786
Carcinogencity : 0.958
Eye Corrosion : 0.453
Eye Irritation : 0.878
Respiratory Toxicity : 0.879
Bioconcentration Factor : 0.936
IGC50 : 2.6
LC50FM : 3.989
LC50DM : 4.384
NR-AR : 0.052
NR-AR-LBD: 0.006
NR-AhR : 0.007
NR-Aromatase : 0.011
NR-ER : 0.182
NR-ER-LBD : 0.444
NR-PPAR-gamma : 0.016
SR-ARE : 0.157
SR-ATAD5 : 0.005
SR-HSE : 0.281
SR-MMP : 0.042
SR-p53 : 0.07
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 : 15.605
t1/2 : 0.598
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