ID: ALA2261173
Max Phase: Preclinical
Molecular Formula: C12H16O3
Molecular Weight: 208.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OCC(=O)OC(C)C)cc1
Standard InChI: InChI=1S/C12H16O3/c1-9(2)15-12(13)8-14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
Standard InChI Key: KNCWQVWBDLBZNU-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 208.26 | Molecular Weight (Monoisotopic): 208.1099 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| 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: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.16 |
| 1. Jimenez F, Cruz MdC, Zuniga C, Martinez MA, Chamorro G, Diaz F, Tamariz J. (2010) Aryloxyacetic esters structurally related to -Asarone as potential antifungal agents, 19 (1): [10.1007/s00044-009-9170-3] |
Source(1):
