| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729330
Max Phase: Preclinical
Molecular Formula: C12H22O2
Molecular Weight: 198.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCC(C)CCOCC=O
Standard InChI: InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3
Standard InChI Key: LMETVDMCIJNNKH-UHFFFAOYSA-N
Associated Targets(Human)
Olfactory receptor 5K1 56 Activities
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: 198.31 | Molecular Weight (Monoisotopic): 198.1620 | AlogP: 2.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.34 | Np Likeness Score: 1.79 |
References
| 1. (2013) Agent for inhibiting odor of pyrazine derivatives, |
Source
Source(1):