ID: ALA2270391
Chembl Id: CHEMBL2270391
Cas Number: 629-33-4
PubChem CID: 61177
Product Number: W10863
Max Phase: Preclinical
Molecular Formula: C7H14O2
Molecular Weight: 130.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCOC=O
Standard InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
Standard InChI Key: OUGPMNMLWKSBRI-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: 130.19 | Molecular Weight (Monoisotopic): 130.0994 | AlogP: 1.74 | #Rotatable Bonds: 6 |
| 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: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.40 | Np Likeness Score: 0.87 |
| 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):
