Purpose Suppose you are interested in a compound which has not yet been synthesized or is not yet well studied? Is it possible to estimate the pKa and aqueous solubility for a potential drug compound? to estimate the vapor pressure and tendency to partition into fatty tissue for a potential pesticide?
These questions are not always easy to answer, but the
benefits can be substantial. Reliable
estimates can save you the trouble of making (or testing) a compound which is
unlikely to meet your needs, or allow you to anticipate how different compounds
may behave in a complex system. Although
much of the software in this field is proprietary and expensive, especially for
predicting drug interactions with proteins, free software is available to predict a
number of simpler properties.
(Sparc Performs Automated Reasoning in Chemistry) permits the estimation of the
properties above (MP, BP, VP, aqueous solubility, Kow, Henry’s K, etc.) as well
as pKa values (including gas phase and non-aqueous phase), density, refractive
index, electron affinity and other values.
Note: this site contains JAVA applets which do not run well (or at all)
on FireFox 3.5.7 but which perform as expected using Internet Explorer. Also, some of the prediction routines are
still in development and may not always work correctly (the calculations of the
properties listed above have worked reliably for me).
Last updated July 18, 2011