Structure, solubility, and permeability relationships in a diverse middle molecule library

To develop methodology to predict the potential druggability of middle molecules, we examined structure, solubility, and permeability relationships a diverse library (HKDL ver.1) consisting 510 molecules (359 natural product derivatives, 76 non-natural products, 46 29 derivatives). The included peptides, depsipeptides, macrolides, lignans, 476 compounds had molecular weight in range 500–2000 Da. solubility passive diffusion velocity were assessed using parallel artificial membrane assay (PAMPA). Quantitative values 471 287 obtained, their correlations with structural features examined. Based on results, propose method characteristics from three-dimensional features.