ACD/Solubility DB

List of Features

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With ACD/Solubility DB you can:

• View the chemical structure, the results of the solubility calculation as a function of pH in graphic and tabular forms, and the references to experimental research, if available.
• Review the proportion of each ionic form of your compound in the solution as a function of pH.
• Predict the value of intrinsic solubility and the solubility of the pure compound in pure water with the corresponding pH.
• Draw chemical structures, use ACD/Dictionary, and view/select tautomeric forms.
• Remember up to 999 structures for which solubility values were calculated and display them in the History window. Easily view the details of solubility calculations for all structures, print, delete, or update the structures, and add new ones.
• Save all drawn structures along with their solubility values to an SDfile. Chemical structures can be also imported from an SDfile. In this case, missing solubility values will be calculated automatically during the import procedure.
• View experimental solubility values and literature references for an extensive database of compounds. The internal database includes over 5000 records.
• Create your own databases of experimental solubility values and other properties.
• Search the databases according to chemical structure, substructure, structure similarity, formula, formula weight, references, user data, etc.
• Enhance the accuracy of prediction by training the underlying prediction algorithms using your own solubility, pK_a, and logP/logD experimental data stored in your custom databases, or apply ACD/PhysChem Accuracy Extender (solubility module) and ACD/pK_a Accuracy Extender to further improve the accuracy for novel chemical classes.
• View a color-coded graph of the concentrations of different ionic forms of the compound as a function of pH.
• Report the results of calculation, save it as a PDF file, or copy/paste to a Microsoft Office application.
• Import small libraries and other data sets with fewer than 999 structures in the SDfile format using the standalone desktop software package.
• For customers who have several ACD/PhysChem modules, it is possible to calculate all properties for that compound at once, view them in a unified results screen (the History Window), and export to an SDfile.

This product includes: ACD/Solubility predictor, an ACD/PhysChem databasing module with the database of experimental solubility values, ACD/ChemSketch, and ACD/PhysChem Accuracy Extender.