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Basic Information
Structure
ID
TCMI07239
Ingredient name
2,6-Dimethylpyrazine
Formula
C6H8N2
PubChem CID
7938
InChIKey
HJFZAYHYIWGLNL-UHFFFAOYSA-N
IUPAC name
2,6-dimethylpyrazine
Canonical SMILES
CC1=CN=CC(=N1)C
Isomeric SMILES
CC1=CN=CC(=N1)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
108.14
Volume
117.86
Density
0.917
nHA
2
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.982
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
25.78
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)
108.14
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.497
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.492
DILI
0.38
AMES
0.007
Rat Oral Acute Toxicity
0.788
FDAMDD
0.033
Skin Sensitization
0.93
Carcinogencity
0.343
Eye Corrosion
0.924
Eye Irritation
0.982
Respiratory Toxicity
0.977
Bioconcentration Factors
0.21
IGC50
1.95
LC50FM
LC50DM
2.72
NR-AR
0.031
NR-AR-LBD
0.002
NR-AhR
0.023
NR-Aromatase
0.007
NR-ER
0.073
NR-ER-LBD
0.004
NR-PPAR-gamma
0.002
SR-ARE
0.012
SR-ATAD5
0.02
SR-HSE
0.018
SR-MMP
0.003
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08766
Fetal Malnutrition
1.0905086386e-02
TCMD14772
Metabolic Diseases
1.1629522799e-02
TCMD09004
Foot Ulcer
1.2276638349e-02
TCMD00988
Advanced Sleep Phase Syndrome
1.2736168395e-05
TCMD21862
Specific disorders of sleep of non-organic origin
1.3092336192e-02
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