3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
CAS No.：
Cat. No.: SC22201
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Product Name :3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
Cat. No.: :SC22201
Purity / Specification :—
CAS No. :22639-17-4
MDL No. :MFCD16658699
Molecular Formula :C7H8O4
LogP :0.15
Molecular Weight :156.14
TPSA :66.8
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1cc(=O)c(O)c(CO)o1
Melting Point :—
InChI Key : :NRHSKONRJVZHAX-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✓ 156.1 Da
LogP ≤ 5✓ 0.15
HBD ≤ 5✓ 2
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i60/100
Moderate — typical building block
Predicted LogP
i0.15log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 66.8Ų · 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.