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Basic Information
Structure
ID
TCMI03287
Ingredient name
Ethylidene diacetate
Formula
C6H10O4
PubChem CID
222536
InChIKey
ACKALUBLCWJVNB-UHFFFAOYSA-N
IUPAC name
1-acetyloxyethyl acetate
Canonical SMILES
CC(OC(=O)C)OC(=O)C
Isomeric SMILES
CC(OC(=O)C)OC(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
146.142
Volume
142.22
Density
1.027
nHA
4
nHD
0
nRot
4
nRing
0
MaxRing
0
nHet
4
Eye Irritation
0.978
fChar
0
nRig
2
Flexibility
2
Stereo Centers
0
TPSA
52.6
logS
-1.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
146.142
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.419
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.141
DILI
0.781
AMES
0.325
Rat Oral Acute Toxicity
0.144
FDAMDD
0.021
Skin Sensitization
0.422
Carcinogencity
0.428
Eye Corrosion
0.945
Eye Irritation
0.978
Respiratory Toxicity
0.017
Bioconcentration Factors
0.49
IGC50
2.039
LC50FM
LC50DM
2.328
NR-AR
0.067
NR-AR-LBD
0.42
NR-AhR
0.006
NR-Aromatase
0.003
NR-ER
0.092
NR-ER-LBD
0.01
NR-PPAR-gamma
0.002
SR-ARE
0.014
SR-ATAD5
0.019
SR-HSE
0.023
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10473
Hereditary Sensory and Autonomic Neuropathy Type 1
1.0307451647e-03
TCMD04482
Childhood Pre-B Acute Lymphoblastic Leukemia
1.0947106705e-03
TCMD02275
Autoimmune arthritis
1.0973565365e-02
TCMD14290
Mammary Neoplasms
1.1084798605e-02
TCMD06677
Developmental regression
1.1199063446e-02
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