| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271214
Max Phase: Preclinical
Molecular Formula: C12H16O2
Molecular Weight: 192.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cccc(OCCC)c1O
Standard InChI: InChI=1S/C12H16O2/c1-3-6-10-7-5-8-11(12(10)13)14-9-4-2/h3,5,7-8,13H,1,4,6,9H2,2H3
Standard InChI Key: CRZKZBLQHQIXFL-UHFFFAOYSA-N
Associated Targets(non-human)
Trichoplusia ni 986 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: 192.26 | Molecular Weight (Monoisotopic): 192.1150 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| 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: 9.77 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: 0.17 |
References
| 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
Source(1):