Evaluation of hydrophobic/hydrophilic balance of bile acids by comparative molecular field analysis (CoMFA)

A comparative molecular field analysis (CoMFA) model, employing standard steric and electrostatic fields, is able to predict the hydrophobic/hydrophilic balance, expressed as reverse-phase HPLC capacity factor, for a series of both naturally occurring and semi-synthetic bile acids. The very high values of cross-validated R(2) (Q(2)) demonstrate that the CoMFA method can give useful information on the hydrophobic balance of newly synthesized bile acids.