LogD

Overview

This module calculates the logarithm of the apparent octanol-water partition coefficient D for all (including ionized) compound species at various pH values. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list of LogD predictions at discrete pH values. Initially this list is populated by the LogD predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.

Interface

File:logd.png

1. Displays several logD values at physiologically relevant pHs.
   File:logd editph.png
   
   a. Click "+/-" nodes to expand/collapse the option of new pH point's addition.
   b. Enter desirable pH value and press "Add". The new pH point along with automatically calculated logD value will appear at the end of the list.
   c. Hover over the pH point and press the "x" pictogram to remove it from the list.
2. Press "Configure" button to switch model training on or off, and to select the database file to use for training.
3. Click and drag the slider to see calculated logD at precise pH value displayed on the right.