4-bromo-2H-isoquinolin-1-one
CAS No.：
Cat. No.: SC251600
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Product Name :4-bromo-2H-isoquinolin-1-one
Cat. No.: :SC251600
Purity / Specification :—
CAS No. :3951-95-9
MDL No. :—
Molecular Formula :C9H6BrNO
LogP :1.70
Molecular Weight :224.06
TPSA :29.1
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=c1[nH]cc(Br)c2ccccc12
Melting Point :—
InChI Key : :ZOPUFLIYIMVOGZ-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 224.1 Da
LogP ≤ 5✓ 1.70
HBD ≤ 5✓ 1
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i1.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 29.1Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.