Canonical Smiles : CC(=O)C
Inchi Key : CSCPPACGZOOCGX-UHFFFAOYSA-N
IUPAC : propan-2-one
Pubchem ID : 180
Smiles : CC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 58.04
Volume : 66.598
Density : 0.871
nHA : 1
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : 1.035
logP: -0.264
logD7.4 : -0.757
ABSORPTION
Caco-2 Permeability : -4.316
MDCK Permeability : 0.000025384
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.005
F20% : 0.013
F30% : 0.004
DISTRIBUTION
PPB : 0.279405
VD : 0.873
BBB Penetration : 0.978
Fu : 0.791503
METABOLISM
CYP 1A2 inhibitor : 0.424
CYP 1A2 substrate : 0.695
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.833
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.17
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.207
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.412
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 1.655
Fsp : 0.667
MCE-18 : 0
NPscore : 0.085
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 : 0.018
H-HT : 0.115
DILI : 0.05
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.284
Skin Sensitization : 0.258
Carcinogencity : 0.362
Eye Corrosion : 0.994
Eye Irritation : 0.987
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.381
IGC50 : 1.083
LC50FM : 1.759
LC50DM : 1.42
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.17
NR-ER : 0.107
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.021
SR-ATAD5 : 0.012
SR-HSE : 0.007
SR-MMP : 0.079
SR-p53 : 0.003
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 : 1
EXCRETION
CL : 8.66
t1/2 : 0.793
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