Calculating virtual log P in the alkane/water system (log PNalk) and its derived parameters Δlog PNoct-alk and log ΔpHalk

Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log PNalk) and the difference between log PN oct (the logarithm of the partition coefficient of the neutral species in the n-octanol/water system) and log PNalk (Delta log PNoct-alk) in the early stages of drug design has stimulated development of a computational tool based on the Volsurf software to predict virtual (=of each conformer) log PNalk and virtual log PNoct. From these two pieces of data, it is then possible to calculate Delta log PNoct-alk for a given compound as the difference between log PNoct and log PN alk. Once the pKa is known and the legitimacy of neglecting the contribution made by the ionized species has been checked, it is also possible to calculate log DpHalk, which might be an important lipophilicity descriptor in absorption, distribution, metabolism, and excretion (ADME) prediction, from log PNalk.