Canonical Smiles : CC(C)C1CCC(=O)C=C1
Inchi Key : AANMVENRNJYEMK-UHFFFAOYSA-N
IUPAC : 4-propan-2-ylcyclohex-2-en-1-one
Pubchem ID : 92780
Smiles : CC(C)C1=CCC(=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.1
Volume : 159.181
Density : 0.868
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 17.07
logS : -1.571
logP: 2.012
logD7.4 : 1.658
ABSORPTION
Caco-2 Permeability : -4.361
MDCK Permeability : 0.0000259588
Pgp-inhibitor : 0.04
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.95
F30% : 0.833
DISTRIBUTION
PPB : 0.62807
VD : 0.942
BBB Penetration : 0.996
Fu : 0.284553
METABOLISM
CYP 1A2 inhibitor : 0.366
CYP 1A2 substrate : 0.527
CYP 2C19 inhibitor : 0.087
CYP 2C19 substrate : 0.702
CYP 2C9 inhibitor : 0.071
CYP 2C9 substrate : 0.862
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.789
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.258
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MEDICINAL CHEMISTRY
QED : 0.508
SAscore : 3.09
Fsp : 0.667
MCE-18 : 8.4
NPscore : 2.279
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.176
DILI : 0.327
AMES Toxicity : 0.236
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.035
Skin Sensitization : 0.103
Carcinogencity : 0.946
Eye Corrosion : 0.329
Eye Irritation : 0.889
Respiratory Toxicity : 0.794
Bioconcentration Factor : 0.458
IGC50 : 1.961
LC50FM : 2.461
LC50DM : 3.465
NR-AR : 0.099
NR-AR-LBD: 0.003
NR-AhR : 0.092
NR-Aromatase : 0.008
NR-ER : 0.111
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.085
SR-ARE : 0.022
SR-ATAD5 : 0.005
SR-HSE : 0.012
SR-MMP : 0.013
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.293
t1/2 : 0.869
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