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Basic Information
Structure
ID
TCMI06791
Ingredient name
2,3-butanedione
Formula
C4H6O2
PubChem CID
650
InChIKey
QSJXEFYPDANLFS-UHFFFAOYSA-N
IUPAC name
butane-2,3-dione
Canonical SMILES
CC(=O)C(=O)C
Isomeric SMILES
CC(=O)C(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
86.09
Volume
90.048
Density
0.955
nHA
2
nHD
0
nRot
1
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.989
fChar
0
nRig
2
Flexibility
0.5
Stereo Centers
0
TPSA
34.14
logS
1.0
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)
86.09
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.426
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.027
H-HT
0.038
DILI
0.127
AMES
0.476
Rat Oral Acute Toxicity
0.066
FDAMDD
0.069
Skin Sensitization
0.871
Carcinogencity
0.032
Eye Corrosion
0.994
Eye Irritation
0.989
Respiratory Toxicity
0.653
Bioconcentration Factors
0.488
IGC50
2.798
LC50FM
LC50DM
3.005
NR-AR
0.036
NR-AR-LBD
0.003
NR-AhR
0.007
NR-Aromatase
0.007
NR-ER
0.135
NR-ER-LBD
0.007
NR-PPAR-gamma
0.003
SR-ARE
0.037
SR-ATAD5
0.013
SR-HSE
0.023
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21426
Sexual Dysfunctions, Psychological
1.0005817291e-03
TCMD11251
Hypoglycemia
1.0011405649e-05
TCMD17622
Osteophyte
1.0018893210e-02
TCMD01750
Aortic Aneurysm, Abdominal
1.0023054522e-05
TCMD17095
Nystagmus, Pathologic
1.0026819799e-04
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