SangsterLogP dataset

This repository contains an .xlsx file with the SangsterLogP dataset, along with the test sets used for the Technical Validation section described in the associated data descriptor (Cirino et al., 2026, Scientific Data, doi: 10.1038/s41597-026-07357-2). It comprises 23,520 unique compounds with lipophilicity measurements and associated metadata, as detailed in Table 1. Table 1. Column names, descriptions, and data types in the SangsterLogP dataset. Column name Description Type ID Compound ID as reported in OCHEM string SMILES Compound’s SMILES representation string Name Compound name as reported in the source string Lipophilicity Experimental partition or distribution coefficient (logP or logD) float pH Experimental pH (when present) float ΔDP Calculated ionisation-related shift (when applicable) float Ionisation-based class The attributed ionisation class based on pH annotation and ΔDP string logP (exp or adj) Experimental or adjusted logarithm of the partition coefficient float Adj pH Optimal pH for major neutral species (when logP was adjusted) float Temperature Experimental temperature in degrees Celsius (when present) float Exp method Technique used to measure logP/logD values string Recommended “yes”: preferred value according to Dr Sangster bool Lipinski descriptors MW, MolLogP, HBD, and HBA separated by semicolons string bRo5? Binary indicator of bRo5 (MW>500 and another violation or MW>700) bool Source DOI and PMID (when available), or APA citation of the source string