1,2-diiodo-1-methyl-1-(2-methylprop-2-enylidene)ethanol
CAS No.：
Cat. No.: SC251269
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Product Name :1,2-diiodo-1-methyl-1-(2-methylprop-2-enylidene)ethanol
Cat. No.: :SC251269
Purity / Specification :—
CAS No. :4563-30-8
MDL No. :—
Molecular Formula :C7H7I2NO
LogP :2.61
Molecular Weight :374.95
TPSA :33.1
Category :CRO / Contract Research
HSN Code :—
SMILES Code :Cc1nc(C)c(I)c(O)c1I
Melting Point :—
InChI Key : :WKPVTPBCCQSVGP-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✓ 374.9 Da
LogP ≤ 5✓ 2.61
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i88/100
Excellent drug-like profile
Predicted LogP
i2.61log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 33.1Ų · 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.