ID: ALA2229604
Max Phase: Preclinical
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)O[C@]2(C)CC[C@@H]1[C@@H](O)C2
Standard InChI: InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
Standard InChI Key: WHIKIYRWRMRQNK-KHQFGBGNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 170.25 | Molecular Weight (Monoisotopic): 170.1307 | AlogP: 1.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: 3.63 |
| 1. Barton AF, Dell B, Knight AR.. (2010) Herbicidal activity of cineole derivatives., 58 (18): [PMID:20715837] [10.1021/jf101827v] |
Source(1):
