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
TCMI09639
Ingredient name
Syringic acid
Formula
C9H10O5
PubChem CID
10742
InChIKey
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
IUPAC name
4-hydroxy-3,5-dimethoxybenzoic acid
Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(=O)O
Isomeric SMILES
COC1=CC(=CC(=C1O)OC)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
198.05
Volume
189.069
Density
1.048
nHA
5
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
5
Eye Irritation
0.977
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
75.99
logS
-2.0
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)
198.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.76
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.034
H-HT
0.154
DILI
0.795
AMES
0.009
Rat Oral Acute Toxicity
0.011
FDAMDD
0.023
Skin Sensitization
0.129
Carcinogencity
0.034
Eye Corrosion
0.292
Eye Irritation
0.977
Respiratory Toxicity
0.044
Bioconcentration Factors
0.401
IGC50
2.487
LC50FM
LC50DM
3.357
NR-AR
0.012
NR-AR-LBD
0.046
NR-AhR
0.196
NR-Aromatase
0.021
NR-ER
0.112
NR-ER-LBD
0.007
NR-PPAR-gamma
0.235
SR-ARE
0.061
SR-ATAD5
0.191
SR-HSE
0.139
SR-MMP
0.043
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21426
Sexual Dysfunctions, Psychological
1.0009874852e-02
TCMD07161
Ductus Arteriosus, Patent
1.0031802405e-02
TCMD09437
Genetic Diseases, Inborn
1.0156117472e-02
TCMD10219
Hemorrhagic diarrhea
1.0166921879e-03
TCMD13290
Leukomalacia, Periventricular
1.0169261207e-03
«
1
2
3
…
249
»
BACK
