chemaxon.calculations.logd

def logd( mol: chemaxon.molecule.Molecule, pH: float = 7.4, method: chemaxon.calculations.logp_method.LogpMethod = <LogpMethod.CONSENSUS: 0>, consider_tautomerization: bool = False) -> float:

logD calculation.

Compounds having ionizable groups exist in solution as a mixture of different ionic forms. The ionization of those groups, thus the ratio of the ionic forms depends on the pH. Since logP describes the hydrophobicity of one form only, the apparent logP value can be different. The logD represents the octanol-water coefficient of compounds at a given pH value.

Link: https://docs.chemaxon.com/display/docs/calculators_logd-plugin.md

Parameters
  • mol: Molecule - Input molecule
  • pH: float - Calculates logD value at this pH
  • method: LogpMethod - This option is for selecting the applied method for the logP prediction:
    • CONSENSUS
    • CHEMAXON
  • consider_tautomerization: bool - In case of tautomer structures, all dominant tautomers at the given pH are taken into account during the logD calculation
Returns

float - The calculated logD value