ID: ALA2270394
Chembl Id: CHEMBL2270394
Cas Number: 592-84-7
PubChem CID: 11614
Product Number: W13827
Max Phase: Preclinical
Molecular Formula: C5H10O2
Molecular Weight: 102.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC=O
Standard InChI: InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Standard InChI Key: NMJJFJNHVMGPGM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 102.13 | Molecular Weight (Monoisotopic): 102.0681 | AlogP: 0.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.39 | Np Likeness Score: 0.76 |
| 1. Song C, Scharf ME.. (2009) Mitochondrial impacts of insecticidal formate esters in insecticide-resistant and insecticide-susceptible Drosophila melanogaster., 65 (6): [PMID:19278021] [10.1002/ps.1747] |
Source(1):
