6-iodo-2,3-dihydro-1,4-benzodioxine
CAS No.：
Cat. No.: SC251629
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Product Name :6-iodo-2,3-dihydro-1,4-benzodioxine
Cat. No.: :SC251629
Purity / Specification :—
CAS No. :57744-67-9
MDL No. :—
Molecular Formula :C8H7IO2
LogP :2.50
Molecular Weight :262.05
TPSA :18.5
Category :Drug Discovery
HSN Code :—
SMILES Code :Ic1ccc2c(c1)OCCO2
Melting Point :—
InChI Key : :HZTMYTXWFHBHDC-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✓ 262.0 Da
LogP ≤ 5✓ 2.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i81/100
Good drug-like profile
Predicted LogP
i2.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 18.5Ų · 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.