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ID: ALA1892727
Max Phase: Preclinical
Molecular Formula: C12H12O5
Molecular Weight: 236.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1
Standard InChI: InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3
Standard InChI Key: QVMUHZHZYCDMAI-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 236.22 | Molecular Weight (Monoisotopic): 236.0685 | AlogP: -0.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: 3.21 |
References
| 1. PubChem BioAssay data set, |
