ID: ALA2228603
Chembl Id: CHEMBL2228603
Cas Number: 118668-58-9
PubChem CID: 13926386
Max Phase: Preclinical
Molecular Formula: C8H12O2
Molecular Weight: 140.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cocc1CCCO
Standard InChI: InChI=1S/C8H12O2/c1-7-5-10-6-8(7)3-2-4-9/h5-6,9H,2-4H2,1H3
Standard InChI Key: XSZRMRZQGPOROJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 140.18 | Molecular Weight (Monoisotopic): 140.0837 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.37 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.69 | Np Likeness Score: 1.32 |
| 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] |
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