CompuDrug's pKalc calculates the accurate acidic and basic pKa values (negative logarithms of acid-base ionization constants) for organic compounds, in most cases, within an error of 0.25 pKa units. The calculation can be performed for any organic compound, including aromatics, mono and polyheteroaromatics, and small peptides. The applied logarithm, adapted after Hammett and Taft takes into account all necessary electronic, steric and other effects and relies on an extended database of almost a thousand equations.
This program provides an indispensable resource for predicting acidic and basic pKa values before synthesis, such as in diversity calculations for combinatorial chemistry, in QSAR, in evaluating the synthesis possibilities, or in characterizing substance libraries. It is also helpful in situations when compounds are poorly soluble or may decompose in a water solution, as well as in the case of pKa values which are too high or too low.
- Predicts pKa values in aqueous phase
- Indicates acidic and basic pKa values
- Highlights the substructures corresponding to each pKa value.
- Implemented Wizard for develping new Hammett-Taft equations.
- Uses large KB (more than 600 ionizable centres and 800 substituents)
- Lowest acidic and highest basic pKa values are considered
- Effect of ionized substituents are taken into account
- Exporting results to any spreadsheet editor (in TAB delimited text file format)