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Basic Information
Structure
ID
TCMI04579
Ingredient name
1-Naphthylacetic acid
Formula
C12H10O2
PubChem CID
6862
InChIKey
PRPINYUDVPFIRX-UHFFFAOYSA-N
IUPAC name
2-naphthalen-1-ylacetic acid
Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2CC(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)C=CC=C2CC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
186.21
Volume
200.757
Density
0.927
nHA
2
nHD
1
nRot
2
nRing
2
MaxRing
10
nHet
2
Eye Irritation
0.94
fChar
0
nRig
12
Flexibility
0.167
Stereo Centers
0
TPSA
37.3
logS
-3.0
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)
186.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.782
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.271
DILI
0.965
AMES
0.233
Rat Oral Acute Toxicity
0.138
FDAMDD
0.012
Skin Sensitization
0.727
Carcinogencity
0.551
Eye Corrosion
0.212
Eye Irritation
0.94
Respiratory Toxicity
0.107
Bioconcentration Factors
0.463
IGC50
3.077
LC50FM
LC50DM
3.699
NR-AR
0.077
NR-AR-LBD
0.031
NR-AhR
0.624
NR-Aromatase
0.013
NR-ER
0.215
NR-ER-LBD
0.01
NR-PPAR-gamma
0.984
SR-ARE
0.067
SR-ATAD5
0.008
SR-HSE
0.134
SR-MMP
0.026
Related Targets
Related Diseases
ID
Disease
P_value
TCMD12963
Laryngopharyngeal Reflux
1.0093606858e-03
TCMD14650
Meniere Disease
1.0176433996e-02
TCMD03321
Bronchiolitis, Viral
1.0180842131e-02
TCMD08128
Escherichia coli Infections
1.0232212781e-02
TCMD12539
Jaw Diseases
1.0242553792e-02
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