Experimental n-octanol/water Partition/Distribution Coefficients Database for Small Molecules

We critically compiled experimental values of logPN, pKa, logPI, and logDpH of 225 entries based on earlier literature reports. The experimental technique of logPN , logDpH, and logPI for each molecule were thoroughly revised and added to the database. The molecules were classified between acids and bases according to their functional groups and pKa values. Cite:Bertsch, E., Suñer, S., Pinheiro, S., & Zamora, W. J. (2023). Critical Assessment of pH-Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases?. ChemPhysChem, 24(24), e202300548.本研究基于既往文献报道，批判性整理了225个条目对应的logPN、pKa、logPI与logDpH实验数值。针对每个分子的logPN、logDpH及logPI实验测定方法，均进行了全面复核并录入本数据库。研究人员依据分子的官能团与pKa值，将其划分为酸性与碱性两类分子。 引用：Bertsch, E., Suñer, S., Pinheiro, S., & Zamora, W. J. (2023). 小分子pH依赖亲脂性特征的批判性评估：应选用何种指标及适用场景. ChemPhysChem, 24(24), e202300548.