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Details of : Methyl 2-Furoate
Canonical Smiles : COC(=O)C1=CC=CO1
Inchi Key : HDJLSECJEQSPKW-UHFFFAOYSA-N
IUPAC : methyl furan-2-carboxylate
Pubchem ID : 11902
Smiles : COC(=O)c1ccco1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 126.03
Volume : 122.237
Density : 1.031
nHA : 3
nHD : 0
nRot : 2
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 39.44
logS : -1.529
logP: 1.112
logD7.4 : 1.38
ABSORPTION
Caco-2 Permeability : -4.342
MDCK Permeability : 0.000026378
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.007
F30% : 0.87
DISTRIBUTION
PPB : 0.789505
VD : 1.94
BBB Penetration : 0.694
Fu : 0.339664
METABOLISM
CYP 1A2 inhibitor : 0.936
CYP 1A2 substrate : 0.77
CYP 2C19 inhibitor : 0.546
CYP 2C19 substrate : 0.26
CYP 2C9 inhibitor : 0.102
CYP 2C9 substrate : 0.373
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.323
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 1.803
Fsp : 0.167
MCE-18 : 5
NPscore : -0.985
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 : 0.107
H-HT : 0.058
DILI : 0.186
AMES Toxicity : 0.124
Rat Oral Acute Toxicity : 0.836
FDAMDD : 0.021
Skin Sensitization : 0.134
Carcinogencity : 0.756
Eye Corrosion : 0.56
Eye Irritation : 0.991
Respiratory Toxicity : 0.742
Bioconcentration Factor : 0.509
IGC50 : 2.298
LC50FM : 3.285
LC50DM : 3.734
NR-AR : 0.022
NR-AR-LBD: 0.004
NR-AhR : 0.012
NR-Aromatase : 0.008
NR-ER : 0.149
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.04
SR-ATAD5 : 0.018
SR-HSE : 0.026
SR-MMP : 0.006
SR-p53 : 0.005
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 : 11.561
t1/2 : 0.884
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