2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

CAS No.：

Cat. No.: SC24676

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Product Name :2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

Cat. No.: :SC24676

Purity / Specification :—

CAS No. :99418-15-2

MDL No. :MFCD11858178

Molecular Formula :C₆H₈O₃

LogP :-0.20

Molecular Weight :128.13

TPSA :46.5

Category :Building Blocks

HSN Code :—

SMILES Code :O=C(O)C1C2CCOC21

Melting Point :—

InChI Key : :WWOUNQUZFPEFBG-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✓ 128.1 Da

LogP ≤ 5✓ -0.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

54/100

Fragment / low drug-likeness

Predicted LogP

-0.20log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.5Å² · 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.