Canonical Smiles : Cc1=C(C(=O)C=Co1)O
Inchi Key : Xpctzqvdejyugt-Uhfffaoysa-N
IUPAC : 3-Hydroxy-2-Methylpyran-4-One
Pubchem ID : 8369
Smiles : Cc1occc(=O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.03
Volume : 122.237
Density : 1.031
nHA : 3
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 0
TPSA : 50.44
logS : -0.979
logP: 0.114
logD7.4 : 0.431
ABSORPTION
Caco-2 Permeability : -4.594
MDCK Permeability : 0.0000242816
Pgp-inhibitor : 0
Pgp-substrate : 0.033
HIA : 0.005
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.833214
VD : 0.701
BBB Penetration : 0.261
Fu : 0.379393
METABOLISM
CYP 1A2 inhibitor : 0.344
CYP 1A2 substrate : 0.733
CYP 2C19 inhibitor : 0.092
CYP 2C19 substrate : 0.461
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.704
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.531
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 2.706
Fsp : 0.167
MCE-18 : 6
NPscore : 0.919
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.116
DILI : 0.236
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.33
FDAMDD : 0.027
Skin Sensitization : 0.548
Carcinogencity : 0.788
Eye Corrosion : 0.545
Eye Irritation : 0.943
Respiratory Toxicity : 0.453
Bioconcentration Factor : 0.578
IGC50 : 2.577
LC50FM : 2.994
LC50DM : 3.796
NR-AR : 0.026
NR-AR-LBD: 0.006
NR-AhR : 0.065
NR-Aromatase : 0.133
NR-ER : 0.126
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.055
SR-ARE : 0.112
SR-ATAD5 : 0.023
SR-HSE : 0.468
SR-MMP : 0.054
SR-p53 : 0.042
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.211
t1/2 : 0.848
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