mlchem.chem.calculator.tools.calc_logD_HH

calc_logD_HH(pH: float, logP: float, pKa: float, behaviour: Literal['acid', 'base']) → tuple

Calculate the distribution coefficient (logD) at a given pH using the Henderson-Hasselbalch equation.

Parameters:

  • pH (float) – The pH at which to calculate the distribution coefficient.

  • logP (float) – The logarithm of the partition coefficient.

  • pKa (float) – The acid dissociation constant.

  • behaviour ({'acid', 'base'}) – The behaviour of the molecule.

Returns:

A tuple containing: - Ion-neutral ratio (float) - Ionised percentage (float) - logD (float)

Return type:

tuple

Examples

>>> calc_logD_HH(7.4, 3.0, 4.5, 'acid')