Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described. In the discovery setting ‘the rule of 5’ predicts that poor absorption or permeation is more likely when there are more than 5 H-bond donors, 10 H-bond acceptors, the molecular weight (MWT) is greater than 500 and the calculated Log P (CLogP) is greater than 5 (...

A set of physicochemical properties describing a protein of known structure is employed for a calibrative approach to protein solubility. Common hydrodynamic and electrophoretic properties routinely measured in the bio-analytical laboratory such as zeta potential, dipole moment, the second osmotic virial coefficient are first estimated in silico as a function a pH and solution ionic strength st...

A novel method for the estimation of aqueous solubility was solely based on simple atom contribution. Each atom in a molecule has its own contribution to aqueous solubility and was developed. Altogether 76 atom types were used to classify atoms with different chemical environments. Moreover, two correction factors, including hydrophobic carbon and square of molecular weight, were used to accoun...