| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3309454
Max Phase: Preclinical
Molecular Formula: C12H20O
Molecular Weight: 180.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC(O)CC/C(C)=C/CC1
Standard InChI: InChI=1S/C12H20O/c1-10-4-3-5-11(2)7-9-12(13)8-6-10/h4,7,12-13H,3,5-6,8-9H2,1-2H3/b10-4+,11-7+
Standard InChI Key: OVKJZLINCLLSDN-ATTFBSEUSA-N
Associated Targets(non-human)
Steroid 5-alpha-reductase 1 193 Activities
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: 180.29 | Molecular Weight (Monoisotopic): 180.1514 | AlogP: 3.20 | #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: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: 2.66 |
References
| 1. Srivilai J, Khorana N, Waranuch N, Suphrom N, Ingkaninan K.. (2014) Conformational analysis of an anti-androgenic, (E,E)-8-hydroxygermacrene B, using NOESY and dynamic NMR spectroscopy., 24 (15): [PMID:24951332] [10.1016/j.bmcl.2014.05.057] |
Source
Source(1):