Oxetane-3-carboxylic acid
CAS No.：
Cat. No.: SC251351
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Product Name :Oxetane-3-carboxylic acid
Cat. No.: :SC251351
Purity / Specification :—
CAS No. :114012-41-8
MDL No. :MFCD0866950
Molecular Formula :C4H6O3
LogP :-0.60
Molecular Weight :102.09
TPSA :46.5
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=C(O)C1COC1
Melting Point :—
InChI Key : :UWOTZNQZPLAURK-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 102.1 Da
LogP ≤ 5✓ -0.60
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i50/100
Fragment / low drug-likeness
Predicted LogP
i-0.60log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 46.5Ų · 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.