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Basic Information
Structure
ID
TCMI07601
Ingredient name
Dimethyl maleate
Formula
C6H8O4
PubChem CID
5271565
InChIKey
LDCRTTXIJACKKU-ARJAWSKDSA-N
IUPAC name
dimethyl (Z)-but-2-enedioate
Canonical SMILES
COC(=O)C=CC(=O)OC
Isomeric SMILES
COC(=O)/C=C\C(=O)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
144.126
Volume
139.584
Density
1.032
nHA
4
nHD
0
nRot
4
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.396
fChar
0
nRig
3
Flexibility
1.333
Stereo Centers
0
TPSA
52.6
logS
0.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
144.126
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.4
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.725
DILI
0.046
AMES
0.018
Rat Oral Acute Toxicity
0.013
FDAMDD
0.015
Skin Sensitization
0.637
Carcinogencity
0.018
Eye Corrosion
0.232
Eye Irritation
0.396
Respiratory Toxicity
0.039
Bioconcentration Factors
0.441
IGC50
1.822
LC50FM
LC50DM
4.438
NR-AR
0.01
NR-AR-LBD
0.015
NR-AhR
0.015
NR-Aromatase
0.297
NR-ER
0.08
NR-ER-LBD
0.04
NR-PPAR-gamma
0.008
SR-ARE
0.962
SR-ATAD5
0.048
SR-HSE
0.504
SR-MMP
0.021
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17614
Osteopenia
1.0020044497e-02
TCMD05775
Contiguous gene syndrome
1.0105186393e-02
TCMD14524
Medulloblastoma
1.0105186393e-02
TCMD20839
Rotator cuff syndrome
1.0105186393e-02
TCMD05796
Cooley's anemia
1.0122926093e-02
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