**Prediction
of intrinsic aqueous solubility (***logS _{0}*

**Confidence
estimate for the intrinsic solubility prediction:** A simple confidence index is assigned to each predicted solubility
value, indicating how well the compound matches the chemical space of the training
set. Compounds for which the predicted target value or the most important
descriptor fall within two standard deviations of the corresponding values of
the training set are considered to have high accuracy. For compounds that fall
within three standard deviation of either property the prediction accuracy is
evaluated to be moderate, and compounds that fall outside this range are
evaluated to have low prediction accuracy.

**Prediction
of pH-dependent aqueous solubility: **The
predicted pH-solubility profiles (*logS*) are calculated using the Henderson-Hasselbalch (HH) equation, using the *logS _{0}* values predicted with the server described above
and acid-base dissociation coefficients (p

In
case of a monoprotic acid the HH equation has the
form

log *S *= log *S*_{0}
+ log
(1 + 10^{pH}^{-}^{pKa})

in the case of a monoprotic base becomes

log *S *= log *S*_{0}
+ log
(1 + 10^{pKa}^{-}^{pH})

and for an ampholyte, the above two equations are combined to give

log *S *= log *S*_{0} + log (1 + 10^{pH}^{-pKa(acid)
}+ 10^{pKa(base)}^{-pH})

The salt solubility limit of the compounds are not implemented in the present model, but will be included in the next version, and for this purpose a new data set has been measured by colleges at Warsaw University of Technology in Poland.

# Compound p_logS0 p_pKa p_pKb Rel. # ======================================================================== Aspirin -1.389 3.41 high # ========================================================================

Download the numerical data