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Basic Information
Structure
ID
TCMI07768
Ingredient name
2-Ethylhexyl salicylate
Formula
C15H22O3
PubChem CID
8364
InChIKey
FMRHJJZUHUTGKE-UHFFFAOYSA-N
IUPAC name
2-ethylhexyl 2-hydroxybenzoate
Canonical SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1O
Isomeric SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
250.338
Volume
275.265
Density
0.909
nHA
3
nHD
1
nRot
8
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.983
fChar
0
nRig
7
Flexibility
1.143
Stereo Centers
1
TPSA
46.53
logS
-4.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
250.338
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.749
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.06
H-HT
0.029
DILI
0.05
AMES
0.021
Rat Oral Acute Toxicity
0.02
FDAMDD
0.035
Skin Sensitization
0.801
Carcinogencity
0.41
Eye Corrosion
0.761
Eye Irritation
0.983
Respiratory Toxicity
0.214
Bioconcentration Factors
1.088
IGC50
4.987
LC50FM
LC50DM
5.228
NR-AR
0.016
NR-AR-LBD
0.01
NR-AhR
0.051
NR-Aromatase
0.097
NR-ER
0.445
NR-ER-LBD
0.483
NR-PPAR-gamma
0.039
SR-ARE
0.032
SR-ATAD5
0.01
SR-HSE
0.395
SR-MMP
0.813
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22783
Systemic Inflammatory Response Syndrome
1.0012373292e-02
TCMD00371
Acute cerebral ischemia
1.0043581164e-04
TCMD23559
Tumoral calcinosis
1.0043581164e-04
TCMD04297
Chagas Cardiomyopathy
1.0047716370e-02
TCMD08915
Focal cortical dysplasia
1.0047716370e-02
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