1-NAPHTHOL
ID: CHEMBL122617
Name: 1-NAPHTHOL
Max Phase:
Preclinical
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Molecular Formula: C10H8O
Molecular Weight: 144.17
Molecule Type: Small molecule
Synonyms and Trade Names:
1-Naphthol
Naphthalen-1-ol
Naphthol
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL122617
Bioactivity Summary
Total
61
Activity
IC50
Inhibition
Solubility
Log PNalk
LogD7.4
Ratio
Assay Summary
Total
43
A - ADME
B - Binding
F - Functional
P - Physicochemical
Histogram Settings
|
Total
17
Journal:
J Med Chem
Bioorg Med Chem
Annu Rev Pharmacol Toxicol
Nat Chem Biol
N/A
Eur J Med Chem
Drug Metab Dispos
J Nat Prod
Med Chem Res
The table below displays ChEMBL targets which are predicted to interact with 1-NAPHTHOL (CHEMBL122617). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not 1-NAPHTHOL (CHEMBL122617) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
144.17
Molecular Weight (Monoisotopic):
144.0575
AlogP:
2.55
#Rotatable Bonds:
0
Polar Surface Area:
20.23
Molecular Species:
NEUTRAL
HBA:
1
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
1
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.60
CX Basic pKa:
--
CX LogP:
2.66
CX LogD:
2.66
Aromatic Rings:
2
Heavy Atoms:
11
QED Weighted:
0.60
Np Likeness Score:
0.27
UniChem Connectivity Layer Cross References for
CHEMBL122617
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL122617 | ||||
| 1NP | ||||
| C11714 | ||||
| 10319 | ||||
| ZINC000004292977 |
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