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ID: ALA2289743
Max Phase: Preclinical
Molecular Formula: C15H18O2
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1[C@H](/C=C/c2ccccc2)C1(C)C
Standard InChI: InChI=1S/C15H18O2/c1-15(2)12(13(15)14(16)17-3)10-9-11-7-5-4-6-8-11/h4-10,12-13H,1-3H3/b10-9+/t12-,13+/m0/s1
Standard InChI Key: VIMNPLWHPFATBD-CCJARXIYSA-N
Associated Targets(non-human)
Sitophilus zeamais 188 Activities
Musca domestica 713 Activities
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Periplaneta americana 513 Activities
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Tuta absoluta 57 Activities
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Ascia monuste 100 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 230.31 | Molecular Weight (Monoisotopic): 230.1307 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| 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: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: 0.99 |
References
| 1. Silvério FO, de Alvarenga ES, Moreno SC, Picanço MC.. (2009) Synthesis and insecticidal activity of new pyrethroids., 65 (8): [PMID:19418526] [10.1002/ps.1771] |
Source
Source(1):