ID: ALA4103886
Chembl Id: CHEMBL4103886
PubChem CID: 137656773
Max Phase: Preclinical
Molecular Formula: C12H20O2
Molecular Weight: 196.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@]12C=C[C@](C)(CC1)COOC2
Standard InChI: InChI=1S/C12H20O2/c1-10(2)12-6-4-11(3,5-7-12)8-13-14-9-12/h4,6,10H,5,7-9H2,1-3H3/t11-,12-/m1/s1
Standard InChI Key: KWYGWLDDFUUHPJ-VXGBXAGGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 196.29 | Molecular Weight (Monoisotopic): 196.1463 | AlogP: 2.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 18.46 | Molecular Species: | 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: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.47 | Np Likeness Score: 1.19 |
| 1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N.. (2017) Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies., 129 [PMID:28231520] [10.1016/j.ejmech.2017.02.005] |
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