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Software predicting pKa,logP, logD values and metabolites based on structural formulae of compounds.

In the field of industrial pharmacy perhaps the most important physicochemical characteristics of drugs and excipients are their acidity or basicity (expressed by their pKa value), their hydrophobicity and it's dependence on pH (expressed by their logP and logD values respectively). Whether in research and development or in drug quality control, these values can be used in a variety of situations. To determine precision values of pKa, logP or logD presents a great deal of work. Thus the use of computers is giving great progress to the practice. The profile in reaction kinetics depends closely on pKa values (1,2,3). In preparative chemistry, pKa values of the reaction products can be used to select conditions for synthesis. The knowledge of the pKa values of intermediate products is also important, although they are often very difficult to measure. In many cases the chemist can save much time and cost using predicted pKa values. More detail see Home Site below.

Current Version:   2.1

License Type:   License required

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Source Code Availability:   No

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Targeted Platforms:

UNIX (IRIX, Linux, SunOS), Windows

Software/Hardware Requirements:

For Linux, you can choose from static XView version or shared one.

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