LogS

Overview

This module calculates the value of the octanol-water partition coefficient – LogP. LogP predictions are exploited in many of our PhysChem and ADME prediction modules including LogD, Oral Bioavailability, Blood-Brain Barrier Permeation, and Passive Absorption, as well as in several Toxicity modules, such as hERG inhibition or Aquatic toxicity.

Features

• Estimates the solubility-pH profile and calculates LogS values at various physiological pHs
• Estimates the qualitative solubility in buffer at pH=7.4 for drug-like compounds using data sets ranging from >7,500 to >8,100 compounds
• Performs a similarity search and displays top 5 most similar structures from the training sets of the models

Interface

File:logs.png

1. Quantitative solubility (logS, mmol/L) estimated at various physiologically important pH values.
   File:logs phpoint.png
   
   a. Select different measures.
   b. Click "+/-" nodes to expand/collapse the option of new pH point's addition.
   c. Enter desirable pH value and press "Add". The new pH point along with automatically calculated logS value will appear at the end of the list.
   d. 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. Graphical plot of solubility-pH dependence
4. Click and drag the slider to see calculated logS at precise pH value displayed on the right.