6-chloroisoquinoline-1-carbonitrile
CAS No.：
Cat. No.: SC23252
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Product Name :6-chloroisoquinoline-1-carbonitrile
Cat. No.: :SC23252
Purity / Specification :—
CAS No. :1368246-77-8
MDL No. :MFCD2370338
Molecular Formula :C10H5ClN2
LogP :2.80
Molecular Weight :188.61
TPSA :36.7
Category :Building Blocks
HSN Code :—
SMILES Code :N#Cc1nccc2cc(Cl)ccc12
Melting Point :—
InChI Key : :QVPCDDYPMTUZGK-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✓ 188.6 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i2.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 36.7Ų · 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.