The CPA protocol can be found in the methods section of Pahl et al. (2023). A filtering strategy was employed on the internal CP data set till 2022. 10 µM compound concentration was selected. Toxic compounds and those flagged with purity alerts were excluded. Compounds with heavy atom count exceeding 50 were removed. Compounds whose calculated logP and bpKa1 values were empty were removed. Final selection was then made on the compounds present in the PhysChem window -logP value greater than 2 and bpKa1 value greater than 6.2 and less than 11. apKa1 and apKa2 were removed since they were redundant in the context of this study. In total, 2065 compounds were available for MMPA, and model training and cross validation.