Log P in the bRo5 chemical space

Aims. To set-up a fast-chromatographic method for the determination of log P also for bRo5 drugs. Materials & Methods. RP-HPLC measured the capacity factors. PLSR-BR and MB-PLSR assessed the balance of intermolecular interaction governing the systems. Conformational sampling allowed the determination of virtual log P. Results. log k’60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds. We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. ElogP measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusions. BRlogP and ElogP provide an experimental lipophilicity range for bRo5 compounds.