ACD/LogD calculates the distribution coefficient, a measure of a molecule's hydrophilicity or hydrophobicity, by predicting the logD value from its structure. It allows users to calculate logD values for all compound species of organic molecules at various pH levels, including physiologically relevant values. The software provides insights into molecular behavior through automatically generated plots of logD versus pH, enabling users to create scatter plots, browse, filter, sort, rank, and prioritize compounds. It offers multiple logD values by varying the combination of logP and pKa prediction algorithms, with options for Classic, GALAS, and Consensus logP algorithms, and Classic and GALAS pKa algorithms. Users can customize the software with in-house experimental logP and pKa data to improve accuracy and expand applicability to proprietary chemical spaces, building training sets per project for fine-tuned accuracy. The software automatically identifies tautomers, allowing users to choose the major or canonical form. It supports structure input via drawing, copy/pasting from third-party packages, SMILES strings, InChI codes, or imported MOL, SK2, SKC, or CDX files, and includes a built-in dictionary for name-based searches.

Features & Benefits

• Fast, Accurate & Reliable
  • Industry-standard calculators for pKa and logP provide a foundation for accurate logD calculation. Evaluate the accuracy of results with the provided information—reliability index, five most similar structures in the database, and literature references for the original experimental data.
• Deeper Insights
  • Understand the behavior of your molecule with the automatically generated plot of logD versus pH. Create scatter plots, browse, filter, sort, rank, and prioritize compounds with ease.
• Several Calculators-in-One
  • Get several logD values by changing the combination of logP and pKa prediction algorithms to predict logD. Choose from three logP algorithms (Classic, GALAS, and Consensus), and two pKa algorithms (Classic and GALAS).
• Customizable with In-House Data
  • Get the accuracy of an in-house model from a commercial product. Use experimentally measured logP and pKa values to expand the applicability domain to proprietary chemical space. Build a training set per project for fine-tuned accuracy.
• Distribution Coefficient (LogD) Calculator Features
  • Predict logD from structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary.
• View logD values at different pH
  • Physiologically relevant values (1.7, 4.6, 6.5, 7.4, 8.0). Click and drag across the plot (logD vs pH) for logD at a pH value of interest. Add/remove predictions at a specific pH value.
• Calculate logD properties for groups or libraries of compounds and use built-in tools to sort, filter, plot, and rank results.
  • Set user-defined label colors. Filter results numerically. Sort results by ascending/descending values. See results for previously calculated values in the history. Report results to PDF.
• Train the model with experimental values of logP and pKa to improve predictions for proprietary chemical space
  • Create and select different training libraries for calculations, or switch to the built-in algorithm.