[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate

CAS No.：

Cat. No.: SC251549

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Product Name :[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate

Cat. No.: :SC251549

Purity / Specification :—

CAS No. :86357-13-3

MDL No. :—

Molecular Formula :C₁₀H₁₆O₇

LogP :-0.10

Molecular Weight :248.23

TPSA :88.1

Category :API Impurities

HSN Code :—

SMILES Code :CC(=O)OCC(COC(=O)C)OCOC(=O)C

Melting Point :—

InChI Key : :DUOPMEBLLUYTNT-UHFFFAOYSA-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✓ 248.2 Da

LogP ≤ 5✓ -0.10

HBD ≤ 5✓ 0

HBA ≤ 10✓ 7

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

67/100

Moderate — typical building block

Predicted LogP

-0.10log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 88.1Å² · 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.