ID: ALA2228600
Chembl Id: CHEMBL2228600
PubChem CID: 45277145
Max Phase: Preclinical
Molecular Formula: C12H18O3
Molecular Weight: 210.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)OCCCc1cocc1C
Standard InChI: InChI=1S/C12H18O3/c1-3-5-12(13)15-7-4-6-11-9-14-8-10(11)2/h8-9H,3-7H2,1-2H3
Standard InChI Key: PRPIYVSJRFDIOC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 210.27 | Molecular Weight (Monoisotopic): 210.1256 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: 0.65 |
| 1. Nakajima H, Ishihara A, Sawa Y, Sakuno E.. (2010) 3-(4-Methylfuran-3-yl)propan-1-ol: a white-spotted Stinkbug ( Eysarcoris ventralis ) repellent produced by an endophyte isolated from green foxtail., 58 (5): [PMID:20131802] [10.1021/jf904093y] |
Source(1):
