logd74.tsv (71.99 kB)
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).
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.
If you find this dataset useful in your research, please cite our paper:
Wang, J-B., D-S. Cao, M-F. Zhu, Y-H. Yun, N. Xiao, Y-Z. Liang (2015). In silico evaluation of logD7.4 and comparison with other prediction methods. Journal of Chemometrics, 29(7), 389-398.
History
Usage metrics
Keywords
Partition CoefficientsQSAR modelinglipophilicitychemometric modelingcheminformatics-basedLogD valuesquantitative-structure activity relationshipsdistribution coefficientsADMET propertiesdrug activityPredictive ModelsRegression analysesCheminformatics and Quantitative Structure-Activity Relationships
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC