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ID: ALA1711170
Max Phase: Preclinical
Molecular Formula: C16H22O3
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC1CC(COc2ccccc2)OC1=O
Standard InChI: InChI=1S/C16H22O3/c1-2-3-5-8-13-11-15(19-16(13)17)12-18-14-9-6-4-7-10-14/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3
Standard InChI Key: HPDUUKCYHLISGS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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: 262.35 | Molecular Weight (Monoisotopic): 262.1569 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: 0.83 |
References
| 1. PubChem BioAssay data set, |
