ID: ALA2229481
Max Phase: Preclinical
Molecular Formula: C16H28O3
Molecular Weight: 268.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(C)O2
Standard InChI: InChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-16(12(2)3)10-9-15(13,4)19-16/h12-13H,5-11H2,1-4H3/t13-,15-,16-/m1/s1
Standard InChI Key: NRWGSFOQBIWMQN-FVQBIDKESA-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: 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: 268.40 | Molecular Weight (Monoisotopic): 268.2038 | AlogP: 3.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: 2.06 |
| 1. Barton AF, Dell B, Knight AR.. (2010) Herbicidal activity of cineole derivatives., 58 (18): [PMID:20715837] [10.1021/jf101827v] |
Source(1):
