ID: ALA1222254
Chembl Id: CHEMBL1222254
PubChem CID: 9549265
Max Phase: Preclinical
Molecular Formula: C13H26O5
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Synonyms: Octyl Beta-D-Xyloside | Octyl beta-D-xyloside|CHEMBL1222254
Canonical SMILES: CCCCCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H26O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9-18-13/h10-16H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1
Standard InChI Key: FEGZXXSLIVDCFL-YVECIDJPSA-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: 262.35 | Molecular Weight (Monoisotopic): 262.1780 | AlogP: 0.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.25 | CX Basic pKa: ┄ | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 1.62 |
| 1. Lairson LL, Watts AG, Wakarchuk WW, Withers SG.. (2006) Using substrate engineering to harness enzymatic promiscuity and expand biological catalysis., 2 (12): [PMID:17057723] [10.1038/nchembio828] |
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