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Basic Information
Structure
ID
TCMI04584
Ingredient name
1-Naphthoic acid
Formula
C11H8O2
PubChem CID
6847
InChIKey
LNETULKMXZVUST-UHFFFAOYSA-N
IUPAC name
naphthalene-1-carboxylic acid
Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
172.183
Volume
183.461
Density
0.938
nHA
2
nHD
1
nRot
1
nRing
2
MaxRing
10
nHet
2
Eye Irritation
0.99
fChar
0
nRig
12
Flexibility
0.083
Stereo Centers
0
TPSA
37.3
logS
-3.0
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)
172.183
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)
1
Yes
Quantitative estimation of drug-likeness
:
0.717
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.122
H-HT
0.666
DILI
0.97
AMES
0.012
Rat Oral Acute Toxicity
0.173
FDAMDD
0.009
Skin Sensitization
0.448
Carcinogencity
0.148
Eye Corrosion
0.02
Eye Irritation
0.99
Respiratory Toxicity
0.886
Bioconcentration Factors
0.555
IGC50
2.759
LC50FM
LC50DM
3.374
NR-AR
0.108
NR-AR-LBD
0.009
NR-AhR
0.755
NR-Aromatase
0.007
NR-ER
0.195
NR-ER-LBD
0.007
NR-PPAR-gamma
0.225
SR-ARE
0.062
SR-ATAD5
0.022
SR-HSE
0.269
SR-MMP
0.038
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06202
Cysts
1.0023770115e-10
TCMD09437
Genetic Diseases, Inborn
1.0028941562e-08
TCMD01768
Aortic Dissection
1.0082675251e-05
TCMD03035
Bone Diseases, Infectious
1.0088266869e-11
TCMD06395
Dengue
1.0114824653e-02
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