(3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

CAS No.：

Cat. No.: SC23461

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Product Name :(3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

Cat. No.: :SC23461

Purity / Specification :—

CAS No. :7776-48-9

MDL No. :—

Molecular Formula :C₆H₁₂O₆

LogP :-3.20

Molecular Weight :180.16

TPSA :118.0

Category :API Impurities

HSN Code :—

SMILES Code :OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O

Melting Point :—

InChI Key : :LKDRXBCSQODPBY-AZGQCCRYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 180.2 Da

LogP ≤ 5✓ -3.20

HBD ≤ 5✓ 5

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

31/100

Fragment / low drug-likeness

Predicted LogP

-3.20log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 118.0Å² · 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.