ID: ALA2268885
Max Phase: Preclinical
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOC(=O)CCCCCC
Standard InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
Standard InChI Key: SJWKGDGUQTWDRV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 170.25 | Molecular Weight (Monoisotopic): 170.1307 | AlogP: 2.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.33 | Np Likeness Score: 0.39 |
| 1. Giner M, Avilla J, De Zutter N, Ameye M, Balcells M, Smagghe G.. (2013) Insecticidal and repellent action of allyl esters against Acyrthosiphon pisum (Hemiptera: Aphididae) and Tribolium castaneum (Coleoptera: Tenebrionidae), 47 [10.1016/j.indcrop.2013.02.019] |
| 2. PubChem BioAssay data set, |
Source(2):
