2-[(2-bromo-2-cyclopropylidene-1,1-difluoroethyl)carbamoylamino]-3,3-difluoro-3-hydroxypropanoic acid

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Cat. No.: SC261827

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Product Name :2-[(2-bromo-2-cyclopropylidene-1,1-difluoroethyl)carbamoylamino]-3,3-difluoro-3-hydroxypropanoic acid

Cat. No.: :SC261827

Purity / Specification :—

CAS No. :2231290-72-3

MDL No. :—

Molecular Formula :C₁₄H₁₆BrF₂NO₄

LogP :3.52

Molecular Weight :380.19

TPSA :75.6

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)c1ccc(Br)cc1

Melting Point :—

InChI Key : :KPEWYEDOSQUGIK-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✓ 380.2 Da

LogP ≤ 5✓ 3.52

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

86/100

Excellent drug-like profile

Predicted LogP

3.52log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 75.6Å² · 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.