[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

CAS No.：

Cat. No.: SC21158

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Product Name :[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

Cat. No.: :SC21158

Purity / Specification :—

CAS No. :1199809-24-9

MDL No. :—

Molecular Formula :C₂₀H₁₈BrFO₅

LogP :4.60

Molecular Weight :437.26

TPSA :61.8

Category :Building Blocks

HSN Code :—

SMILES Code :C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@H]1Br

Melting Point :—

InChI Key : :BXKUNDXPWMNAMP-YAJHFMINSA-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✓ 437.3 Da

LogP ≤ 5✓ 4.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

68/100

Moderate — typical building block

Predicted LogP

4.60log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 61.8Å² · 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.