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Basic Information
Structure
ID
TCMI08005
Ingredient name
Acetyleugenol
Formula
C12H14O3
PubChem CID
7136
InChIKey
SCCDQYPEOIRVGX-UHFFFAOYSA-N
IUPAC name
(2-methoxy-4-prop-2-enylphenyl) acetate
Canonical SMILES
CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Isomeric SMILES
CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
206.241
Volume
220.74
Density
0.934
nHA
3
nHD
0
nRot
5
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.903
fChar
0
nRig
8
Flexibility
0.625
Stereo Centers
0
TPSA
35.53
logS
-3.0
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)
206.241
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.431
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.009
DILI
0.405
AMES
0.033
Rat Oral Acute Toxicity
0.026
FDAMDD
0.133
Skin Sensitization
0.939
Carcinogencity
0.855
Eye Corrosion
0.33
Eye Irritation
0.903
Respiratory Toxicity
0.345
Bioconcentration Factors
1.081
IGC50
3.144
LC50FM
LC50DM
5.13
NR-AR
0.175
NR-AR-LBD
0.044
NR-AhR
0.053
NR-Aromatase
0.016
NR-ER
0.135
NR-ER-LBD
0.01
NR-PPAR-gamma
0.005
SR-ARE
0.043
SR-ATAD5
0.036
SR-HSE
0.053
SR-MMP
0.021
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08910
Fluorosis, Dental
1.0015498475e-02
TCMD10061
Heart Septal Defects, Ventricular
1.0015498475e-02
TCMD03323
Bronchitis
1.0073097263e-02
TCMD08987
Food Addiction
1.0089399351e-03
TCMD03036
Bone Diseases, Metabolic
1.0150262964e-02
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