ID: ALA1526578
Chembl Id: CHEMBL1526578
PubChem CID: 2192557
Max Phase: Preclinical
Molecular Formula: C12H10Cl2O2
Molecular Weight: 257.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCC2
Standard InChI: InChI=1S/C12H10Cl2O2/c13-10(14)6-4-8-2-1-3-9-5-7-11(15)16-12(8)9/h4-7H,1-3H2/b8-4+
Standard InChI Key: TXIZUPRKXYUHNR-XBXARRHUSA-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: 257.12 | Molecular Weight (Monoisotopic): 256.0058 | AlogP: 3.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.43 |
| 1. PubChem BioAssay data set, |
Source(1):
