PHENYLMETHANESULFONIC ACID
ID: CHEMBL1171433
Name: PHENYLMETHANESULFONIC ACID
Max Phase:
Preclinical
Learn more
Molecular Formula: C7H8O3S
Molecular Weight: 172.20
Molecule Type: Small molecule
Synonyms and Trade Names:
Phenylmethanesulfonic Acid
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 CHEMBL1171433
Total
1
Journal:
Bioorg Med Chem
The table below displays ChEMBL targets which are predicted to interact with PHENYLMETHANESULFONIC ACID (CHEMBL1171433). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not PHENYLMETHANESULFONIC ACID (CHEMBL1171433) 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 | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
172.20
Molecular Weight (Monoisotopic):
172.0194
AlogP:
1.07
#Rotatable Bonds:
2
Polar Surface Area:
54.37
Molecular Species:
ACID
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
-0.98
CX Basic pKa:
--
CX LogP:
0.92
CX LogD:
-1.46
Aromatic Rings:
1
Heavy Atoms:
11
QED Weighted:
0.68
Np Likeness Score:
-0.44
UniChem Connectivity Layer Cross References for
CHEMBL1171433
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1171433 | ||||
| DB03297 | ||||
| PMS | ||||
| ZINC000001593155 | ||||
| 1014089 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource