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Details of : 3-Methyl-2-Cyclopenten-1-One
Canonical Smiles : CC1=CC(=O)CC1
Inchi Key : CHCCBPDEADMNCI-UHFFFAOYSA-N
IUPAC : 3-methylcyclopent-2-en-1-one
Pubchem ID : 17691
Smiles : CC1=CC(=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 96.06
Volume : 107.293
Density : 0.895
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : 0.054
logP: 0.427
logD7.4 : 0.614
ABSORPTION
Caco-2 Permeability : -4.395
MDCK Permeability : 0.0000301268
Pgp-inhibitor : 0.015
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.004
F30% : 0.005
DISTRIBUTION
PPB : 0.63306
VD : 0.666
BBB Penetration : 0.988
Fu : 0.495516
METABOLISM
CYP 1A2 inhibitor : 0.411
CYP 1A2 substrate : 0.822
CYP 2C19 inhibitor : 0.245
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.85
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.278
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MEDICINAL CHEMISTRY
QED : 0.444
SAscore : 2.664
Fsp : 0.5
MCE-18 : 7.222
NPscore : 1.966
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.307
DILI : 0.123
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.153
FDAMDD : 0.356
Skin Sensitization : 0.926
Carcinogencity : 0.862
Eye Corrosion : 0.934
Eye Irritation : 0.988
Respiratory Toxicity : 0.364
Bioconcentration Factor : 0.532
IGC50 : 2.175
LC50FM : 2.915
LC50DM : 3.513
NR-AR : 0.067
NR-AR-LBD: 0.015
NR-AhR : 0.013
NR-Aromatase : 0.01
NR-ER : 0.127
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.006
SR-ARE : 0.033
SR-ATAD5 : 0.011
SR-HSE : 0.015
SR-MMP : 0.004
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.411
t1/2 : 0.89
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