ID: ALA2271217
Max Phase: Preclinical
Molecular Formula: C9H10O2
Molecular Weight: 150.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1cccc(O)c1
Standard InChI: InChI=1S/C9H10O2/c1-2-6-11-9-5-3-4-8(10)7-9/h2-5,7,10H,1,6H2
Standard InChI Key: FFNZRKNDZQVLMX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 150.18 | Molecular Weight (Monoisotopic): 150.0681 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.67 | Np Likeness Score: 0.14 |
| 1. Akhtar Y, Yu Y, Isman MB, Plettner E.. (2010) Dialkoxybenzene and dialkoxyallylbenzene feeding and oviposition deterrents against the cabbage looper, Trichoplusia ni: potential insect behavior control agents., 58 (8): [PMID:20225858] [10.1021/jf9045123] |
Source(1):
