Thermodynamic and Kinetic Aspects of Leflunomide to Teriflunomide Interconversion and the Tautomeric Equilibrium of Teriflunomide: A Quantum-Chemical DFT Study.

The isoxazole ring opening in a leflunomide molecule was modeled at the B3LYP-D3/6-311++G(d,p) level of theory, giving an activation Gibbs free energy of 11.9 kcal/mol for water environment conditions, confirming easy leflunomide-to-teriflunomide int…

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