ID: ALA2229599
Max Phase: Preclinical
Molecular Formula: C10H16O2
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC12CCC(C(=O)C1)C(C)(C)O2
Standard InChI: InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3
Standard InChI Key: RFXTXEOQEMTRHL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 168.24 | Molecular Weight (Monoisotopic): 168.1150 | AlogP: 1.92 | #Rotatable Bonds: 0 |
| 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: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 2.89 |
| 1. Barton AF, Dell B, Knight AR.. (2010) Herbicidal activity of cineole derivatives., 58 (18): [PMID:20715837] [10.1021/jf101827v] |
Source(1):
