ID: ALA2228601
Chembl Id: CHEMBL2228601
PubChem CID: 45276989
Max Phase: Preclinical
Molecular Formula: C10H14O3
Molecular Weight: 182.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCCCc1cocc1C
Standard InChI: InChI=1S/C10H14O3/c1-8-6-12-7-10(8)4-3-5-13-9(2)11/h6-7H,3-5H2,1-2H3
Standard InChI Key: IRXOPKOJNSZCNC-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: 182.22 | Molecular Weight (Monoisotopic): 182.0943 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| 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: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: 0.99 |
| 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):
