| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729047
Max Phase: Preclinical
Molecular Formula: C12H16O2
Molecular Weight: 192.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C)(C)Cc1ccccc1
Standard InChI: InChI=1S/C12H16O2/c1-12(2,11(13)14-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
Standard InChI Key: JWHXQYRCZPZNCW-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: 192.26 | Molecular Weight (Monoisotopic): 192.1150 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: 0.19 |
References
| 1. (2013) Agent for inhibiting odor of pyrazine derivatives, |
Source
Source(1):