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ID: ALA513609
Max Phase: Preclinical
Molecular Formula: C15H26O
Molecular Weight: 222.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCC23[C@H]1CC[C@@]2(C)C[C@H](C)[C@]3(C)O
Standard InChI: InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15?/m1/s1
Standard InChI Key: PEXFPFKCJPWRDJ-LAXZNHLJSA-N
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: 222.37 | Molecular Weight (Monoisotopic): 222.1984 | AlogP: 3.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.07 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 3.04 |
References
| 1. König GM, Wright AD.. (1997) Laurencia rigida: chemical investigations of its antifouling dichloromethane extract., 60 (10): [PMID:9358636] [10.1021/np970181r] |
