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