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Basic Information
Structure
ID
TCMI04328
Ingredient name
3-Ethyltoluene
Formula
C9H12
PubChem CID
12100
InChIKey
ZLCSFXXPPANWQY-UHFFFAOYSA-N
IUPAC name
1-ethyl-3-methylbenzene
Canonical SMILES
CCC1=CC=CC(=C1)C
Isomeric SMILES
CCC1=CC=CC(=C1)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
120.195
Volume
147.754
Density
0.813
nHA
0
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.994
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
0
TPSA
0
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)
120.195
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.534
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.048
H-HT
0.094
DILI
0.068
AMES
0.016
Rat Oral Acute Toxicity
0.031
FDAMDD
0.051
Skin Sensitization
0.347
Carcinogencity
0.245
Eye Corrosion
0.978
Eye Irritation
0.994
Respiratory Toxicity
0.082
Bioconcentration Factors
2.051
IGC50
3.438
LC50FM
LC50DM
4.095
NR-AR
0.009
NR-AR-LBD
0.003
NR-AhR
0.005
NR-Aromatase
0.005
NR-ER
0.209
NR-ER-LBD
0.004
NR-PPAR-gamma
0.003
SR-ARE
0.017
SR-ATAD5
0.005
SR-HSE
0.011
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10078
Helicobacter Infections
1.0054901664e-08
TCMD03810
Carotid Intimal Medial Thickness 1
1.0069568444e-07
TCMD06384
Dementia, Vascular
1.0077185967e-08
TCMD03138
Brain Diseases
1.0077778497e-05
TCMD11874
Infant, Premature, Diseases
1.0081515436e-05
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