ID: ALA2268853
Max Phase: Preclinical
Molecular Formula: C12H22O5
Molecular Weight: 246.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)OCCOCCOC(=O)CCC
Standard InChI: InChI=1S/C12H22O5/c1-3-5-11(13)16-9-7-15-8-10-17-12(14)6-4-2/h3-10H2,1-2H3
Standard InChI Key: WGNKWSUGROGRKR-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: 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 246.30 | Molecular Weight (Monoisotopic): 246.1467 | AlogP: 1.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: -0.13 |
| 1. Koul O, Singh G, Rajwinder Singh, Middha A, Walia S, Shukla P, Kaul VK.. (2012) Biorational glycol diesters as dietary toxins versus bioefficacy of sucrose octanoate against lepidopteran larvae, 40 [10.1016/j.indcrop.2012.03.010] |
Source(1):
