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Details of : 3(2H)-Furanone
Canonical Smiles : C1C(=O)C=CO1
Inchi Key : LYINKTVZUSKQEQ-UHFFFAOYSA-N
IUPAC : furan-3-one
Pubchem ID : 529536
Smiles : C1C(=O)C=CO1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 84.02
Volume : 81.491
Density : 1.031
nHA : 2
nHD : 1
nRot : 0
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 33.37
logS : 0.223
logP: 0.458
logD7.4 : 0.981
ABSORPTION
Caco-2 Permeability : -4.333
MDCK Permeability : 0.0000227
Pgp-inhibitor : 0
Pgp-substrate : 0.049
HIA : 0.007
F20% : 0.025
F30% : 0.012
DISTRIBUTION
PPB : 0.733608
VD : 2.763
BBB Penetration : 0.198
Fu : 0.383882
METABOLISM
CYP 1A2 inhibitor : 0.404
CYP 1A2 substrate : 0.153
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.295
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.732
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.508
SAscore : 3.266
Fsp : 0
MCE-18 : 4
NPscore : 1.075
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 : 0.016
H-HT : 0.135
DILI : 0.222
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.887
FDAMDD : 0.027
Skin Sensitization : 0.586
Carcinogencity : 0.919
Eye Corrosion : 0.958
Eye Irritation : 0.995
Respiratory Toxicity : 0.963
Bioconcentration Factor : 0.531
IGC50 : 1.915
LC50FM : 2.768
LC50DM : 3.701
NR-AR : 0.264
NR-AR-LBD: 0.008
NR-AhR : 0.03
NR-Aromatase : 0.005
NR-ER : 0.783
NR-ER-LBD : 0.479
NR-PPAR-gamma : 0.002
SR-ARE : 0.041
SR-ATAD5 : 0.015
SR-HSE : 0.02
SR-MMP : 0.055
SR-p53 : 0.006
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 : 1
EXCRETION
CL : 14.997
t1/2 : 0.892
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