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Basic Information
Structure
ID
TCMI03113
Ingredient name
(Z)-Cinnamyl acetate
Formula
C11H12O2
PubChem CID
5315912
InChIKey
WJSDHUCWMSHDCR-YVMONPNESA-N
IUPAC name
[(Z)-3-phenylprop-2-enyl] acetate
Canonical SMILES
CC(=O)OCC=CC1=CC=CC=C1
Isomeric SMILES
CC(=O)OC/C=C\C1=CC=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
176.21
Volume
194.654
Density
0.905
nHA
2
nHD
0
nRot
4
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.984
fChar
0
nRig
8
Flexibility
0.5
Stereo Centers
0
TPSA
26.3
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)
176.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.66
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.02
H-HT
0.262
DILI
0.831
AMES
0.592
Rat Oral Acute Toxicity
0.078
FDAMDD
0.013
Skin Sensitization
0.46
Carcinogencity
0.566
Eye Corrosion
0.279
Eye Irritation
0.984
Respiratory Toxicity
0.051
Bioconcentration Factors
0.598
IGC50
3.252
LC50FM
LC50DM
3.904
NR-AR
0.006
NR-AR-LBD
0.003
NR-AhR
0.033
NR-Aromatase
0.005
NR-ER
0.121
NR-ER-LBD
0.003
NR-PPAR-gamma
0.004
SR-ARE
0.335
SR-ATAD5
0.03
SR-HSE
0.025
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08262
External exotoses
1.0008158108e-03
TCMD10166
Hemoglobinopathies
1.0008158108e-03
TCMD13394
Lipoatrophy
1.0008158108e-03
TCMD01078
AIDS-related Kaposi sarcoma
1.0024313020e-06
TCMD19577
Promyelocytic leukemia
1.0025055305e-08
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