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2-acetyl-5-methylisoxazol-3(2H)-one
ID: ALA2270263
Chembl Id: CHEMBL2270263
PubChem CID: 12414996
Max Phase: Preclinical
Molecular Formula: C6H7NO3
Molecular Weight: 141.13
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)n1oc(C)cc1=O
Standard InChI: InChI=1S/C6H7NO3/c1-4-3-6(9)7(10-4)5(2)8/h3H,1-2H3
Standard InChI Key: UYFIPFNVNDJPIJ-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 141.13 | Molecular Weight (Monoisotopic): 141.0426 | AlogP: 0.41 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.17 | CX LogD: -0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.53 | Np Likeness Score: -0.37 |
References
| 1. Miyake T, Yagasaki Y, Kagabu S. (2012) Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives, 37 (1): [10.1584/jpestics.D11-004] |
