AstraZeneca ChromLogD and EPSA experimental measurements for Ro5 and bRo5 molecules

These datasets contain a list of 234 and 245 within Rule of Five (Ro5) and beyond Rule of Five (bRo5) molecules that were measured in chromatographic LogD (ChromLogD) and experimental polar surface area (EPSA) experimental assays, respectively, at two AstraZeneca's Research and Development (R&D) sites in Gothenburg, Sweden and Cambridge, United Kingdom. For each molecule, its SMILES representation, molecular weight, ion class, and compound type (Ro5 or bRo5) are provided. Experimental measurements were performed in several replicates, for which a number of replicates, an averaged value, and standard deviation are provided for both R&D sites separately. In addition, the molecules are further characterized by the number of rings, number of rotable bonds, number of H-bond acceptors, number of H-bond donors, and number of Lipinski violations. If a molecule had at least two Lipinski rule violations, it would be labeled as bRo5, else it would be labeled as Ro5.