2 software found


  • Physicochimie - Logiciels

  • pKalc


    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...

  • PrologD


    CompuDrug´s PrologD calculates a good estimation for the 'true' value of logD, which characterizes compounds with dissociable groups, i.e. practically all of the structures, which you will encounter in medicinal chemistry. The calculation accounts for all possible interactions of the dissociable groups by an approach developed by the authors of the software and published (J. Pharm. Sci., 86(7), 865-871, 1997 and J. Pharm. Sci., 86 (10),...