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Details of : Acetoxyacetone
Canonical Smiles : CC(=O)COC(=O)C
Inchi Key : DBERHVIZRVGDFO-UHFFFAOYSA-N
IUPAC : 2-oxopropyl acetate
Pubchem ID : 11593
Smiles : CC(=O)COC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 116.05
Volume : 116.134
Density : 0.999
nHA : 3
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 43.37
logS : 0.303
logP: -0.334
logD7.4 : -0.199
ABSORPTION
Caco-2 Permeability : -4.415
MDCK Permeability : 0.0000530854
Pgp-inhibitor : 0.002
Pgp-substrate : 0.01
HIA : 0.007
F20% : 0.007
F30% : 0.008
DISTRIBUTION
PPB : 0.197684
VD : 0.474
BBB Penetration : 0.976
Fu : 0.866323
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.611
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.226
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.421
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.289
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 2.026
Fsp : 0.6
MCE-18 : 0
NPscore : 0.544
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 : 0.084
H-HT : 0.135
DILI : 0.552
AMES Toxicity : 0.2
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.035
Skin Sensitization : 0.564
Carcinogencity : 0.08
Eye Corrosion : 0.992
Eye Irritation : 0.995
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.539
IGC50 : 2.151
LC50FM : 3.339
LC50DM : 1.946
NR-AR : 0.009
NR-AR-LBD: 0.007
NR-AhR : 0.017
NR-Aromatase : 0.004
NR-ER : 0.081
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.012
SR-HSE : 0.011
SR-MMP : 0.007
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.164
t1/2 : 0.921
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