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Basic Information
Structure
ID
TCMI16064
Ingredient name
Ethyl Acetate
Formula
C4H8O2
PubChem CID
8857
InChIKey
XEKOWRVHYACXOJ-UHFFFAOYSA-N
IUPAC name
ethyl acetate
Canonical SMILES
CCOC(=O)C
Isomeric SMILES
CCOC(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
88.106
Volume
92.684
Density
0.95
nHA
2
nHD
0
nRot
2
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.99
fChar
0
nRig
1
Flexibility
2
Stereo Centers
0
TPSA
26.3
logS
0.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
88.106
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.438
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.021
DILI
0.293
AMES
0.034
Rat Oral Acute Toxicity
0.026
FDAMDD
0.016
Skin Sensitization
0.262
Carcinogencity
0.215
Eye Corrosion
0.973
Eye Irritation
0.99
Respiratory Toxicity
0.038
Bioconcentration Factors
0.508
IGC50
1.742
LC50FM
LC50DM
2.596
NR-AR
0.025
NR-AR-LBD
0.015
NR-AhR
0.011
NR-Aromatase
0.003
NR-ER
0.093
NR-ER-LBD
0.007
NR-PPAR-gamma
0.002
SR-ARE
0.015
SR-ATAD5
0.009
SR-HSE
0.021
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07576
Endocarditis, Subacute Bacterial
9.8821409688e-03
TCMD21014
Schizophrenia, Catatonic
9.8945290787e-03
TCMD12535
Jaundice, Neonatal
9.9626463347e-04
TCMD05960
COVID-19
9.9647501933e-03
TCMD10078
Helicobacter Infections
9.9764730066e-03
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