ACD/Solubility Batch         Click image to magnify Now Available for Linux

ACD/Solubility Batch calculates aqueous solubility for large sets of compounds presented in a number of electronic formats.

ACD/Solubility Batch contains the same powerful algorithm as ACD/Solubility DB. Please refer to the description of this product for more details on the computational algorithm.

ACD/Solubility Batch

• Calculates pH-dependent solubility at 5 pH values, or the full profile if a pH range and step are defined
• Calculates intrinsic solubility (of the neutral form)
• Calculates solubility of the compound in pure (unbuffered) water
• Reports solubility in g/l or mol/l units
• Performs the calculations even without the melting point and aggregate state data, but allows users to input these values when available
• Calculates distribution of different ionic forms at any pH
• Allows users to limit the calculation time per compound to speed up processing of large volumes of data

This package is available for Microsoft Windows, SUN, and LINUX platforms, and can run from Windows command line.

How ACD/Solubility Batch works:

I. Input file such as:

• ACD/ChemFolder database (.CFD)
• SMILES text file (.TXT)
• MDL SDfile (.SDF)*
• ISIS database (.DB)**

*Note: For more detail about this common text data exchange format, please refer to "MDL File Formats" at the MDL Inc. web site.
**Note: ISIS/Base 2.2 must be installed on the same PC. 

II. Set options:

• Set pH values or pH step for solubility computation
• Select the type of solubility (pH-profile, intrinsic, or in pure water)
• Input field names for the melting point or aggregate state
• Switch on or off calculations for aliphatic groups and amides
• Specify time limit for one structure calculation

III. Choose to report results to .DB, .SDF, .RDF, .CFD, or .TXT files.