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Basic Information
Structure
ID
TCMI30634
Ingredient name
Oxalacetic acid
Formula
C4H4O5
PubChem CID
970
InChIKey
KHPXUQMNIQBQEV-UHFFFAOYSA-N
IUPAC name
2-oxobutanedioic acid
Canonical SMILES
C(C(=O)C(=O)O)C(=O)O
Isomeric SMILES
C(C(=O)C(=O)O)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
132.01
Volume
113.782
Density
1.16
nHA
5
nHD
2
nRot
3
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.99
fChar
0
nRig
3
Flexibility
1
Stereo Centers
0
TPSA
91.67
logS
0.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
132.01
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.384
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.027
H-HT
0.059
DILI
0.65
AMES
0.033
Rat Oral Acute Toxicity
0.017
FDAMDD
0.002
Skin Sensitization
0.773
Carcinogencity
0.021
Eye Corrosion
0.998
Eye Irritation
0.99
Respiratory Toxicity
0.786
Bioconcentration Factors
0.133
IGC50
2.472
LC50FM
LC50DM
3.086
NR-AR
0.006
NR-AR-LBD
0.018
NR-AhR
0.017
NR-Aromatase
0.005
NR-ER
0.049
NR-ER-LBD
0.015
NR-PPAR-gamma
0.356
SR-ARE
0.559
SR-ATAD5
0.008
SR-HSE
0.054
SR-MMP
0.036
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17095
Nystagmus, Pathologic
1.0014297276e-02
TCMD10114
Hematomyelia
1.0018808049e-03
TCMD23364
Transient Ischemic Attack
1.0029684739e-06
TCMD05646
Congenital Hypothyroidism
1.0029719221e-04
TCMD00203
Acneiform Eruptions
1.0047891700e-04
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