ID: ALA3188389
Chembl Id: CHEMBL3188389
Cas Number: 80-27-3
PubChem CID: 62328
Max Phase: Preclinical
Molecular Formula: C13H22O2
Molecular Weight: 210.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)OC(C)(C)C1CC=C(C)CC1
Standard InChI: InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3
Standard InChI Key: CMKQOKAXUWQAHG-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: 210.32 | Molecular Weight (Monoisotopic): 210.1620 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.53 | Np Likeness Score: 1.80 |
| 1. PubChem BioAssay data set, |
| 2. Zhu W, Liu X, Wang Y, Tong Y, Hu Y.. (2018) Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation., 143 [PMID:29202404] [10.1016/j.ejmech.2017.07.068] |
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