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Details of : 2-Acetylfuran
Canonical Smiles : CC(=O)C1=CC=CO1
Inchi Key : IEMMBWWQXVXBEU-UHFFFAOYSA-N
IUPAC : 1-(furan-2-yl)ethanone
Pubchem ID : 14505
Smiles : CC(=O)C1=CC=CO1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 110.04
Volume : 113.447
Density : 0.97
nHA : 2
nHD : 0
nRot : 1
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 30.21
logS : -0.973
logP: 0.901
logD7.4 : 1.143
ABSORPTION
Caco-2 Permeability : -4.383
MDCK Permeability : 0.0000292869
Pgp-inhibitor : 0.001
Pgp-substrate : 0.021
HIA : 0.005
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.824537
VD : 1.43
BBB Penetration : 0.416
Fu : 0.391407
METABOLISM
CYP 1A2 inhibitor : 0.94
CYP 1A2 substrate : 0.684
CYP 2C19 inhibitor : 0.523
CYP 2C19 substrate : 0.182
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.196
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.311
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.512
SAscore : 2.11
Fsp : 0.167
MCE-18 : 5
NPscore : -0.543
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 : 0.087
H-HT : 0.082
DILI : 0.286
AMES Toxicity : 0.35
Rat Oral Acute Toxicity : 0.951
FDAMDD : 0.032
Skin Sensitization : 0.118
Carcinogencity : 0.887
Eye Corrosion : 0.941
Eye Irritation : 0.994
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.522
IGC50 : 2.507
LC50FM : 3.257
LC50DM : 3.505
NR-AR : 0.024
NR-AR-LBD: 0.004
NR-AhR : 0.014
NR-Aromatase : 0.005
NR-ER : 0.124
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.044
SR-ATAD5 : 0.015
SR-HSE : 0.023
SR-MMP : 0.007
SR-p53 : 0.004
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 : 2
EXCRETION
CL : 8.051
t1/2 : 0.844
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