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5-methyl-2-propylisoxazol-3(2H)-one
ID: ALA2270261
Chembl Id: CHEMBL2270261
PubChem CID: 76323280
Max Phase: Preclinical
Molecular Formula: C7H11NO2
Molecular Weight: 141.17
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCn1oc(C)cc1=O
Standard InChI: InChI=1S/C7H11NO2/c1-3-4-8-7(9)5-6(2)10-8/h5H,3-4H2,1-2H3
Standard InChI Key: VRKJVSQEBMPXFO-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 |
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Calculated Properties
Molecular Weight: 141.17 | Molecular Weight (Monoisotopic): 141.0790 | AlogP: 1.16 | #Rotatable Bonds: 2 |
Polar Surface Area: 35.14 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.95 | CX LogD: 0.95 |
Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.62 | Np Likeness Score: -0.48 |
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] |