ID: ALA2270393
Cas Number: 110-74-7
PubChem CID: 8073
Product Number: P470121, Order Now?
Max Phase: Preclinical
Molecular Formula: C4H8O2
Molecular Weight: 88.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC=O
Standard InChI: InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
Standard InChI Key: KFNNIILCVOLYIR-UHFFFAOYSA-N
Molfile:
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
15.6689 -6.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6689 -5.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3805 -7.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0957 -6.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8094 -7.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5246 -6.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END| 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: 88.11 | Molecular Weight (Monoisotopic): 88.0524 | AlogP: 0.57 | #Rotatable Bonds: 3 |
| 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: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 6 | QED Weighted: 0.37 | Np Likeness Score: 0.74 |
| 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):