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Basic Information
Structure
ID
TCMI17974
Ingredient name
Benzyl acetate
Formula
C9H10O2
PubChem CID
8785
InChIKey
QUKGYYKBILRGFE-UHFFFAOYSA-N
IUPAC name
benzyl acetate
Canonical SMILES
CC(=O)OCC1=CC=CC=C1
Isomeric SMILES
CC(=O)OCC1=CC=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.17
Volume
162.698
Density
0.922
nHA
2
nHD
0
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.988
fChar
0
nRig
7
Flexibility
0.429
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)
150.17
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)
3
Yes
Quantitative estimation of drug-likeness
:
0.6
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.064
H-HT
0.066
DILI
0.791
AMES
0.29
Rat Oral Acute Toxicity
0.028
FDAMDD
0.012
Skin Sensitization
0.372
Carcinogencity
0.423
Eye Corrosion
0.625
Eye Irritation
0.988
Respiratory Toxicity
0.03
Bioconcentration Factors
0.616
IGC50
3.21
LC50FM
LC50DM
3.911
NR-AR
0.015
NR-AR-LBD
0.009
NR-AhR
0.03
NR-Aromatase
0.005
NR-ER
0.117
NR-ER-LBD
0.007
NR-PPAR-gamma
0.002
SR-ARE
0.022
SR-ATAD5
0.026
SR-HSE
0.031
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13068
Left Ventricular Hypertrophy
1.1134244946e-03
TCMD01655
ANOPHTHALMIA AND PULMONARY HYPOPLASIA
1.2173882744e-02
TCMD11543
Idiopathic Pulmonary Fibrosis
1.2526341019e-02
TCMD05782
Conventional (Clear Cell) Renal Cell Carcinoma
1.2605377830e-03
TCMD04432
Childhood Hepatocellular Carcinoma
1.4567549770e-04
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