Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI03846
Ingredient name
1,6,7-Trimethylnaphthalene
Formula
C13H14
PubChem CID
16732
InChIKey
JBXULKRNHAQMAS-UHFFFAOYSA-N
IUPAC name
1,6,7-trimethylnaphthalene
Canonical SMILES
CC1=C2C=C(C(=CC2=CC=C1)C)C
Isomeric SMILES
CC1=C2C=C(C(=CC2=CC=C1)C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
170.255
Volume
203.109
Density
0.838
nHA
0
nHD
0
nRot
0
nRing
2
MaxRing
10
nHet
0
Eye Irritation
0.996
fChar
0
nRig
11
Flexibility
0
Stereo Centers
0
TPSA
0
logS
-6.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
170.255
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.564
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.037
H-HT
0.079
DILI
0.407
AMES
0.769
Rat Oral Acute Toxicity
0.039
FDAMDD
0.89
Skin Sensitization
0.766
Carcinogencity
0.838
Eye Corrosion
0.796
Eye Irritation
0.996
Respiratory Toxicity
0.042
Bioconcentration Factors
2.794
IGC50
4.313
LC50FM
LC50DM
5.298
NR-AR
0.026
NR-AR-LBD
0.004
NR-AhR
0.375
NR-Aromatase
0.015
NR-ER
0.328
NR-ER-LBD
0.029
NR-PPAR-gamma
0.003
SR-ARE
0.037
SR-ATAD5
0.015
SR-HSE
0.035
SR-MMP
0.105
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08267
Extra-Adrenal Paraganglioma
1.0067592158e-06
TCMD08268
Extra-Adrenal Pheochromocytoma
1.0067592158e-06
TCMD13730
Lymph Node Disease
1.0714133559e-05
TCMD18664
Pheochromocytoma, Extra-Adrenal
1.0714133559e-05
TCMD13068
Left Ventricular Hypertrophy
1.1134244946e-03
«
1
2
3
…
20
»
BACK
