pKa poKa pKaoct pK

mem a aqueous solute concentrations on the acceptor and donor sides of a membrane, respectively (mol/cm3) aqueous concentration of the uncharged species (mol/cm3) solute concentration inside a membrane, at position x (mol/cm3) difference between the liposome-water and octanol-water log P

for the uncharged species difference between the partition coefficient of the uncharged and the charged species the difference between the true pKa and the apparent pKa observed in a solubility-pH profile, due to DMSO-drug binding, or drug-drug aggregation binding diffusivity of a solute in aqueous solution (cm2/s) diffusivity of a solute inside a membrane (cm2/s) egg phosphatidylcholine membrane thickness (cm)

a molecule with confirmed activity from a primary assay, a good profile in secondary assays, and with a confirmed structure flux across a membrane (mol cm_2s_1) solubility product (e.g., [Na+][A~] or [BH+][Cl~]) a hit series for which the structure-activity relationship is shown and activity demonstrated in vivo lipid-water distribution pH-dependent function (also called the

''apparent'' partition coefficient) lipid-water pH-independent partition coefficient extraction constant

Bjerrum function: average number of bound protons on a molecule at a particular pH apparent artificial-membrane permeability (cm/s)—similar to Pe, but with some limiting assumption effective artificial-membrane permeability (cm/s) artificial-membrane permeability (cm/s)—similar to Pe, but corrected for the UWL intrinsic artificial-membrane permeability (cm/s), that of the uncharged form of the drug operational pH scale pH scale based on hydrogen ion concentration ionization constant (negative log form), based on the concentration scale apparent ionization constant in an octanol-water titration octanol pKa (the limiting poKa in titrations with very high octanol-water volume ratios) membrane pKa pKibbs pK

flux a sink double-sink S

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