ID: ALA1732315
Chembl Id: CHEMBL1732315
PubChem CID: 227197
Max Phase: Preclinical
Molecular Formula: C15H12O3
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=Cc2ccco2)CCC1=Cc1ccco1
Standard InChI: InChI=1S/C15H12O3/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h1-4,7-10H,5-6H2
Standard InChI Key: UIVKNNAQRINTRE-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 240.26 | Molecular Weight (Monoisotopic): 240.0786 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.62 |
| 1. PubChem BioAssay data set, |
Source(1):
