Physicochemical properties measurement of molecules is must step during lead optimization. Paricularly, Ksol, Tsol, Log D, pKa, data are critical to predict ADME properties for in vivo efficacies. Both NMR and LCMS techniques are employed as gold standards.
NMR is inherently quantitative and does not require external calibration in different ionization states. NMR provides a true quantification of ionized molecules in aqueous solution at a wide range of pH and temperature.
We provide solubility and stability of molecules over a course of time in organic and aqueous (typically PBS) solvents. We also provide qNMR data for equilibrium kinetic solubility, Thermodynamic solubility, and pKa measurement over a wide range of pH.
NMR can measure permeability (Log D/Log P) of a molecule in a water/Octanol shake flask method. We offer Log D measurement within -1 to +3 range, a typical requirement for most approved drugs. Beyond this range, HR-LCMS quantification is employed.
Please contact us for a consultation on physicochemical properties measurement by NMR and LCMS.