Lipophilicity Dataset - logD7.4 of 1,130 Compounds

This repository archives a high-quality hand-curated lipophilicity dataset that includes the chemical structure (SMILES) of 1,130 organic compounds and their n-octanol/buffer solution distribution coefficients at pH 7.4 (logD7.4).<br><div><br></div><div>As a determinant of several ADME properties, lipophilicity (logD7.4) is a key physical property in the development of small molecule oral drugs. This dataset can be applied for method benchmarking in regression modeling, cheminformatics, and chemometrics research.<br></div><div><br></div><div><div>If you find this dataset useful in your research, please cite our paper:</div><div><br></div><div>Wang, J-B., D-S. Cao, M-F. Zhu, Y-H. Yun, N. Xiao, Y-Z. Liang (2015). <i>In silico</i> evaluation of logD7.4 and comparison with other prediction methods. <i>Journal of Chemometrics</i>, 29(7), 389-398.</div>