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Basic Information
Structure
ID
TCMI07236
Ingredient name
2,6-Dimethylhydroquinone
Formula
C8H10O2
PubChem CID
69560
InChIKey
SGWZVZZVXOJRAQ-UHFFFAOYSA-N
IUPAC name
2,6-dimethylbenzene-1,4-diol
Canonical SMILES
CC1=CC(=CC(=C1O)C)O
Isomeric SMILES
CC1=CC(=CC(=C1O)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
138.16
Volume
148.039
Density
0.933
nHA
2
nHD
2
nRot
0
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.978
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
40.46
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)
138.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.536
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.074
DILI
0.037
AMES
0.027
Rat Oral Acute Toxicity
0.581
FDAMDD
0.88
Skin Sensitization
0.944
Carcinogencity
0.331
Eye Corrosion
0.935
Eye Irritation
0.978
Respiratory Toxicity
0.268
Bioconcentration Factors
0.826
IGC50
3.795
LC50FM
LC50DM
4.879
NR-AR
0.02
NR-AR-LBD
0.005
NR-AhR
0.381
NR-Aromatase
0.031
NR-ER
0.546
NR-ER-LBD
0.217
NR-PPAR-gamma
0.023
SR-ARE
0.187
SR-ATAD5
0.016
SR-HSE
0.326
SR-MMP
0.809
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10503
Hermanski-Pudlak Syndrome
1.1892077715e-03
TCMD06207
Cytokine storm
1.2144145461e-03
TCMD12433
Iron deficiency anemia
1.2915731482e-03
TCMD10143
HEMOCHROMATOSIS, TYPE 1
1.4805524445e-03
TCMD03005
Blood spots
1.7117729298e-03
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