ID: ALA1310120
Chembl Id: CHEMBL1310120
PubChem CID: 1724273
Max Phase: Preclinical
Molecular Formula: C10H7BrO3
Molecular Weight: 255.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1
Standard InChI: InChI=1S/C10H7BrO3/c1-6-4-7(10(12)13-6)5-8-2-3-9(11)14-8/h2-5H,1H3/b7-5+
Standard InChI Key: MDNPWZAMXKTAQO-FNORWQNLSA-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: 255.07 | Molecular Weight (Monoisotopic): 253.9579 | AlogP: 2.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.41 |
| 1. PubChem BioAssay data set, |
Source(1):
