1,9-dioxaspiro[5.5]undecan-4-one

CAS No.：

Cat. No.: SC251119

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Product Name :1,9-dioxaspiro[5.5]undecan-4-one

Cat. No.: :SC251119

Purity / Specification :—

CAS No. :1330756-23-4

MDL No. :MFCD1965114

Molecular Formula :C₉H₁₄O₃

LogP :-0.20

Molecular Weight :170.21

TPSA :35.5

Category :CDMO

HSN Code :—

SMILES Code :O=C1CCOC2(CCOCC2)C1

Melting Point :—

InChI Key : :KJJVDZGTYFEALW-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✓ 170.2 Da

LogP ≤ 5✓ -0.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

57/100

Moderate — typical building block

Predicted LogP

-0.20log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 35.5Å² · 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.