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Basic Information
Structure
ID
TCMI36280
Ingredient name
Ethyl acrylate
Formula
C15H22O
PubChem CID
8821
InChIKey
PFSTYGCNVAVZBK-JQGMZEBDSA-N
IUPAC name
ethyl prop-2-enoate
Canonical SMILES
CC(=CCC=C(C)C=C)CCC=C(C)C=O
Isomeric SMILES
CCOC(=O)C=C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
218.34
Volume
263.604
Density
0.828
nHA
1
nHD
0
nRot
7
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.991
fChar
0
nRig
5
Flexibility
1.4
Stereo Centers
0
TPSA
17.07
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
218.34
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
7
Yes
Quantitative estimation of drug-likeness
:
0.268
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.002
H-HT
0.178
DILI
0.015
AMES
0.164
Rat Oral Acute Toxicity
0.015
FDAMDD
0.907
Skin Sensitization
0.955
Carcinogencity
0.423
Eye Corrosion
0.989
Eye Irritation
0.991
Respiratory Toxicity
0.969
Bioconcentration Factors
3.011
IGC50
4.228
LC50FM
LC50DM
5.891
NR-AR
0.006
NR-AR-LBD
0.027
NR-AhR
0.003
NR-Aromatase
0.03
NR-ER
0.153
NR-ER-LBD
0.746
NR-PPAR-gamma
0.027
SR-ARE
0.948
SR-ATAD5
0.011
SR-HSE
0.709
SR-MMP
0.014
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12557
Jet Lag Syndrome
1.0080625200e-04
TCMD09934
Haemophilus Infections
1.0441388623e-02
TCMD03420
Caffeine related disorders
1.0448889826e-07
TCMD21541
Silicosis
1.0524900600e-03
TCMD15048
Middle Cerebral Artery Occlusion
1.0564632856e-04
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