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
TCMI08002
Ingredient name
Eugenol
Formula
C10H12O2
PubChem CID
3314
InChIKey
RRAFCDWBNXTKKO-UHFFFAOYSA-N
IUPAC name
2-methoxy-4-prop-2-enylphenol
Canonical SMILES
COC1=C(C=CC(=C1)CC=C)O
Isomeric SMILES
COC1=C(C=CC(=C1)CC=C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
164.204
Volume
179.994
Density
0.912
nHA
2
nHD
1
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.982
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
29.46
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
164.204
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.693
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.036
DILI
0.046
AMES
0.066
Rat Oral Acute Toxicity
0.121
FDAMDD
0.153
Skin Sensitization
0.792
Carcinogencity
0.814
Eye Corrosion
0.713
Eye Irritation
0.982
Respiratory Toxicity
0.51
Bioconcentration Factors
1.203
IGC50
3.642
LC50FM
LC50DM
4.763
NR-AR
0.089
NR-AR-LBD
0.022
NR-AhR
0.413
NR-Aromatase
0.02
NR-ER
0.224
NR-ER-LBD
0.036
NR-PPAR-gamma
0.024
SR-ARE
0.14
SR-ATAD5
0.238
SR-HSE
0.094
SR-MMP
0.155
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00371
Acute cerebral ischemia
1.0000922808e-02
TCMD01602
Angiofibroma
1.0000922808e-02
TCMD01675
Anterior myocardial infarction
1.0000922808e-02
TCMD04531
Cholera
1.0000922808e-02
TCMD06968
Disorder of macula of retina
1.0000922808e-02
«
1
2
3
…
820
»
BACK
