4-bromo-1-methoxyisoquinoline
CAS No.：
Cat. No.: SC251602
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Product Name :4-bromo-1-methoxyisoquinoline
Cat. No.: :SC251602
Purity / Specification :—
CAS No. :746668-73-5
MDL No. :—
Molecular Formula :C10H8BrNO
LogP :3.10
Molecular Weight :238.08
TPSA :22.1
Category :CRO / Contract Research
HSN Code :—
SMILES Code :COc1ncc(Br)c2ccccc12
Melting Point :—
InChI Key : :BQMVHRXGXCDQEW-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✓ 238.1 Da
LogP ≤ 5✓ 3.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i75/100
Good drug-like profile
Predicted LogP
i3.10log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 22.1Ų · 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.