ID: ALA48158
Max Phase: Preclinical
Molecular Formula: C14H10O
Molecular Weight: 194.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(c1)-c1ccccc1C1OC21
Standard InChI: InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H
Standard InChI Key: PXPGRGGVENWVBD-UHFFFAOYSA-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: 194.23 | Molecular Weight (Monoisotopic): 194.0732 | AlogP: 3.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.53 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: 0.43 |
| 1. Haber MT, Nashed NT, Jerina DM. (1992) Enantiomeric Composition of Trans-Dihydrodiols Formed from Meso-K-Region Arene Oxides by Microsomal Epoxide Hydrolase, 2 (12): [10.1016/S0960-894X(00)80465-5] |
Source(1):
