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ID: ALA2270267
Max Phase: Preclinical
Molecular Formula: C7H9NO4
Molecular Weight: 171.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)n1oc(C)cc1=O
Standard InChI: InChI=1S/C7H9NO4/c1-5-3-6(9)8(12-5)7(10)4-11-2/h3H,4H2,1-2H3
Standard InChI Key: ALLSUIGJFCPBGU-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 |
|---|
Properties
| Molecular Weight: 171.15 | Molecular Weight (Monoisotopic): 171.0532 | AlogP: 0.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.34 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: -0.78 |
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] |
