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Details of : 2-Acetylbutyrolactone
Canonical Smiles : Cc(=O)C1Ccoc1=O
Inchi Key : Omqhdihzsdeifh-Uhfffaoysa-N
IUPAC : 3-Acetyloxolan-2-One
Pubchem ID : 10601
Smiles : CC(=O)C1CCOC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 128.05
Volume : 124.874
Density : 1.025
nHA : 3
nHD : 0
nRot : 1
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 43.37
logS : -0.656
logP: -0.172
logD7.4 : -0.727
ABSORPTION
Caco-2 Permeability : -4.423
MDCK Permeability : 0.000058394
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.241291
VD : 0.675
BBB Penetration : 0.847
Fu : 0.821209
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.738
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.579
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.334
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.538
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.372
SAscore : 3.225
Fsp : 0.667
MCE-18 : 15.6
NPscore : 1.043
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 : 0.028
H-HT : 0.077
DILI : 0.284
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.04
Skin Sensitization : 0.289
Carcinogencity : 0.339
Eye Corrosion : 0.989
Eye Irritation : 0.974
Respiratory Toxicity : 0.128
Bioconcentration Factor : 0.532
IGC50 : 3.127
LC50FM : 3.71
LC50DM : 3.415
NR-AR : 0.026
NR-AR-LBD: 0.032
NR-AhR : 0.023
NR-Aromatase : 0.024
NR-ER : 0.091
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.008
SR-ARE : 0.04
SR-ATAD5 : 0.015
SR-HSE : 0.01
SR-MMP : 0.006
SR-p53 : 0.024
Acute/Aquatic Toxicity Rule : 3
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 : 11.945
t1/2 : 0.901
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