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ID: ALA33202
Max Phase: Preclinical
Molecular Formula: C16H26O
Molecular Weight: 234.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-Decyl-Phenol
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCc1cccc(O)c1
Standard InChI: InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(17)14-15/h10,12-14,17H,2-9,11H2,1H3
Standard InChI Key: HRMIBYZWBMSUHC-UHFFFAOYSA-N
Associated Targets(non-human)
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: 234.38 | Molecular Weight (Monoisotopic): 234.1984 | AlogP: 5.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 0.48 |
References
| 1. Hird NW, Milner PH. (1994) Synthesis and -lactamase inhibition of anacardic acids and their analogues, 4 (12): [10.1016/S0960-894X(01)80506-0] |
