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
TCMI23135
Ingredient name
Ethyl gallate
Formula
C9H10O5
PubChem CID
13250
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
IUPAC name
ethyl 3,4,5-trihydroxybenzoate
Canonical SMILES
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
198.05
Volume
189.069
Density
1.048
nHA
5
nHD
3
nRot
3
nRing
1
MaxRing
6
nHet
5
Eye Irritation
0.954
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
86.99
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)
198.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.487
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.029
H-HT
0.02
DILI
0.425
AMES
0.178
Rat Oral Acute Toxicity
0.01
FDAMDD
0.012
Skin Sensitization
0.928
Carcinogencity
0.035
Eye Corrosion
0.53
Eye Irritation
0.954
Respiratory Toxicity
0.116
Bioconcentration Factors
0.582
IGC50
3.324
LC50FM
LC50DM
4.57
NR-AR
0.007
NR-AR-LBD
0.147
NR-AhR
0.911
NR-Aromatase
0.045
NR-ER
0.437
NR-ER-LBD
0.898
NR-PPAR-gamma
0.649
SR-ARE
0.424
SR-ATAD5
0.217
SR-HSE
0.866
SR-MMP
0.871
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17950
Pancreatic Neoplasm
1.0049008240e-02
TCMD05155
Cognition Disorders
1.0311718763e-02
TCMD19194
Post-Traumatic Stress Disorder
1.0343814623e-03
TCMD13210
Leukemia, Myelogenous, Chronic, BCR-ABL Positive
1.0652782724e-02
TCMD02092
Atherosclerosis
1.0925299785e-03
«
1
2
3
…
38
»
BACK
