| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252124
Max Phase: Preclinical
Molecular Formula: C9H10O4
Molecular Weight: 182.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(O)ccc1OC
Standard InChI: InChI=1S/C9H10O4/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5,10H,1-2H3
Standard InChI Key: ZKVWSXCKPJLMRC-UHFFFAOYSA-N
Associated Targets(non-human)
Hylobius abietis 106 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 182.18 | Molecular Weight (Monoisotopic): 182.0579 | AlogP: 1.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 1.52 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: 0.22 |
References
| 1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A.. (2007) Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach., 55 (23): [PMID:17927202] [10.1021/jf070014p] |
Source
Source(1):