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. 2019 Jul 22;9:10565. doi: 10.1038/s41598-019-46715-6

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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(a) Clustering and chemical classification of DPCs: The hierarchical clustering of 348 DPCs based on their atom-pair descriptors and Tanimoto coefficient, obtained using Chemmine tool. One DPC corresponding to the PC703 with the chemical class of “Non-metal compounds” could not be clustered and therefore not represented in this tree layout. (b) ADMET properties of DPCs: Box and whisker plot represents the 13 ADMET properties of the 349 DPCs. The properties were evaluated using the pkCSM server and are as follows; octanal-water partition coefficient (log_P), water solubility (Water_sol.), skin permeability (Skin_per.), blood-brain permeability (BBB_per.), central nervous system permeability (CNS_per.), total clearance (Total_clear.), maximum tolerated dose-humans (MTD_hum.), oral rat acute toxicity (ORA_tox.), oral rat chronic toxicity (ORC_tox.), T. Pyriformis toxicity (TP_tox.), minnow toxicity (Minnow_tox.), caco-2 cell permeability (Caco-2_per.) and intestinal absorption (Int_abs.).