1-methoxyisoquinoline-4-carbaldehyde
CAS No.：
Cat. No.: SC251603
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Product Name :1-methoxyisoquinoline-4-carbaldehyde
Cat. No.: :SC251603
Purity / Specification :—
CAS No. :1005772-69-9
MDL No. :—
Molecular Formula :C11H9NO2
LogP :1.90
Molecular Weight :187.20
TPSA :39.2
Category :CRO / Contract Research
HSN Code :—
SMILES Code :COc1ncc(C=O)c2ccccc12
Melting Point :—
InChI Key : :BHEHOJBPPYHICZ-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✓ 187.2 Da
LogP ≤ 5✓ 1.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i74/100
Good drug-like profile
Predicted LogP
i1.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 39.2Ų · 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.