ID: ALA169176
Chembl Id: CHEMBL169176
Cas Number: 141-97-9
PubChem CID: 8868
Product Number: E103938
Max Phase: Preclinical
Molecular Formula: C6H10O3
Molecular Weight: 130.14
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CCOC(=O)CC(C)=O
Standard InChI: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Standard InChI Key: XYIBRDXRRQCHLP-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: 130.14 | Molecular Weight (Monoisotopic): 130.0630 | AlogP: 0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.93 | CX Basic pKa: ┄ | CX LogP: 0.50 | CX LogD: 0.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.41 | Np Likeness Score: 0.28 |
| 1. Hamada H, Nakajima N, Shisa Y, Funahashi M, Nakamura K. (1994) Enantioselective reduction of ethyl 3-methyl-2-oxobutanoate by an enzymatic system from callus of catharanthus roseus, 4 (7): [10.1016/S0960-894X(01)80261-4] |
| 2. PubChem BioAssay data set, |
Source(2):
