3-azabicyclo[3.2.1]octan-8-one

CAS No.：

Cat. No.: SC251097

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Product Name :3-azabicyclo[3.2.1]octan-8-one

Cat. No.: :SC251097

Purity / Specification :—

CAS No. :240401-35-8

MDL No. :MFCD18817585

Molecular Formula :C₇H₁₁NO

LogP :-0.20

Molecular Weight :125.17

TPSA :29.1

Category :CRO / Contract Research

HSN Code :—

SMILES Code :O=C1C2CCC1CNC2

Melting Point :—

InChI Key : :LKWRGVRWBYLOFM-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✓ 125.2 Da

LogP ≤ 5✓ -0.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

48/100

Fragment / low drug-likeness

Predicted LogP

-0.20log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 29.1Å² · 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.