ID: ALA1978994
Chembl Id: CHEMBL1978994
Cas Number: 25458-46-2
PubChem CID: 358353
Max Phase: Preclinical
Molecular Formula: C9H12O3
Molecular Weight: 168.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCOc1ccc(OC)cc1
Standard InChI: InChI=1S/C9H12O3/c1-10-7-12-9-5-3-8(11-2)4-6-9/h3-6H,7H2,1-2H3
Standard InChI Key: SXAGDDZDKOILKR-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 168.19 | Molecular Weight (Monoisotopic): 168.0786 | AlogP: 1.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.69 | 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: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: -0.05 |
| 1. PubChem BioAssay data set, |
Source(1):
