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Details of : Ethanedioic acid
Canonical Smiles : C(=O)(C(=O)O)O
Inchi Key : MUBZPKHOEPUJKR-UHFFFAOYSA-N
IUPAC : oxalic acid
Pubchem ID : 971
Smiles : C(=O)(C(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 90
Volume : 73.036
Density : 1.232
nHA : 4
nHD : 2
nRot : 1
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 74.6
logS : 0.24
logP: -0.735
logD7.4 : 0.89
ABSORPTION
Caco-2 Permeability : -5.896
MDCK Permeability : 0.00168336
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.21
F20% : 0.992
F30% : 0.994
DISTRIBUTION
PPB : 0.153026
VD : 0.292
BBB Penetration : 0.179
Fu : 0.674685
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.05
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.209
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.38
SAscore : 1.687
Fsp : 0
MCE-18 : 0
NPscore : 0.422
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.166
DILI : 0.651
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.002
Skin Sensitization : 0.504
Carcinogencity : 0.014
Eye Corrosion : 0.983
Eye Irritation : 0.994
Respiratory Toxicity : 0.068
Bioconcentration Factor : 0.032
IGC50 : 2.254
LC50FM : 2.45
LC50DM : 2.22
NR-AR : 0.018
NR-AR-LBD: 0.009
NR-AhR : 0.01
NR-Aromatase : 0.005
NR-ER : 0.106
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.007
SR-HSE : 0.056
SR-MMP : 0.01
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 : 1.754
t1/2 : 0.893
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