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Basic Information
Structure
ID
TCMI21963
Ingredient name
Diethyl succinate
Formula
C8H14O4
PubChem CID
31249
InChIKey
DKMROQRQHGEIOW-UHFFFAOYSA-N
IUPAC name
diethyl butanedioate
Canonical SMILES
CCOC(=O)CCC(=O)OCC
Isomeric SMILES
CCOC(=O)CCC(=O)OCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
174.196
Volume
176.812
Density
0.985
nHA
4
nHD
0
nRot
7
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.968
fChar
0
nRig
2
Flexibility
3.5
Stereo Centers
0
TPSA
52.6
logS
-1.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
174.196
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)
7
Yes
Quantitative estimation of drug-likeness
:
0.581
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.091
H-HT
0.019
DILI
0.313
AMES
0.016
Rat Oral Acute Toxicity
0.006
FDAMDD
0.017
Skin Sensitization
0.698
Carcinogencity
0.072
Eye Corrosion
0.981
Eye Irritation
0.968
Respiratory Toxicity
0.027
Bioconcentration Factors
0.429
IGC50
2.104
LC50FM
LC50DM
3.183
NR-AR
0.082
NR-AR-LBD
0.056
NR-AhR
0.006
NR-Aromatase
0.014
NR-ER
0.124
NR-ER-LBD
0.028
NR-PPAR-gamma
0.004
SR-ARE
0.029
SR-ATAD5
0.011
SR-HSE
0.02
SR-MMP
0.003
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18049
Paraganglioma, Extra-Adrenal
1.0043109033e-02
TCMD14447
Maxillary Sinus Neoplasms
1.0071792944e-02
TCMD02017
Asthma
1.0083646991e-04
TCMD06455
Depressive Disorder, Major
1.0087176801e-02
TCMD11339
Hypopharyngeal Neoplasms
1.0110298728e-02
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