ACD/LogD Batch

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ACD/LogD Batch allows rapid and automatic calculation of accurate octanol-water partition coefficients for thousands of partially dissociated compounds at any pH from 0 to 14. The LogD module also allows rapid prediction of the bioconcentration factor (BCF) and the organic carbon adsorption coefficient (K_oc), depending on the options selected.

How ACD/LogD Batch works:

I. Input file such as:

1. ACD/ChemFolder database (.CFD)
2. SMILES text file (.TXT)
3. MDL SDfile (.SDF)*
4. 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:

1. LogD at any 5 fixed pH values within the 0 to 14 pH range.
   -OR-
   LogD at any pH in range 0-14 with any step (14>step>0).
2. Calculation of logD, bioconcentration factor, and adsorption coefficient.
3. Time limit for one structure calculation.
4. Choose other parameters to calculate: pK_a, logP, PSA, etc.
5. Specify algorithms of calculation (choose from two).
   • With ion pairs partitioning; the algorithm assumes that any ionic species can be distributed between water and octanol.
   • Without ion pair partitioning; the algorithm assumes that only species with a total charge of zero can be distributed between water and octanol (others only in water).

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

ACD/LogD Batch can be used independently, or as part of ACD/PhysChem Batch which includes modules for batch prediction of other physicochemical parameters such as logP, pK_a, aqueous solubility, and more.

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