Canonical Smiles : CC1=CC(=O)C(C(=O)O1)C(=O)C
Inchi Key : PGRHXDWITVMQBC-UHFFFAOYSA-N
IUPAC : 3-acetyl-6-methylpyran-2,4-dione
Pubchem ID : 122903
Smiles : CC(=O)c1c(O)cc(C)oc1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.04
Volume : 162.983
Density : 1.031
nHA : 4
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 0
TPSA : 67.51
logS : -1.143
logP: 0.488
logD7.4 : 0.209
ABSORPTION
Caco-2 Permeability : -4.676
MDCK Permeability : 0.0000211641
Pgp-inhibitor : 0.001
Pgp-substrate : 0.062
HIA : 0.01
F20% : 0.017
F30% : 0.936
DISTRIBUTION
PPB : 0.790795
VD : 0.778
BBB Penetration : 0.049
Fu : 0.301823
METABOLISM
CYP 1A2 inhibitor : 0.883
CYP 1A2 substrate : 0.796
CYP 2C19 inhibitor : 0.188
CYP 2C19 substrate : 0.118
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.876
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.504
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 2.431
Fsp : 0.25
MCE-18 : 8
NPscore : 0.521
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.109
DILI : 0.867
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.221
FDAMDD : 0.12
Skin Sensitization : 0.442
Carcinogencity : 0.084
Eye Corrosion : 0.788
Eye Irritation : 0.981
Respiratory Toxicity : 0.737
Bioconcentration Factor : 0.53
IGC50 : 3.37
LC50FM : 3.786
LC50DM : 4
NR-AR : 0.28
NR-AR-LBD: 0.004
NR-AhR : 0.048
NR-Aromatase : 0.011
NR-ER : 0.156
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.02
SR-ARE : 0.057
SR-ATAD5 : 0.015
SR-HSE : 0.012
SR-MMP : 0.023
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.394
t1/2 : 0.624
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