ACD/LogD Suite
ACD/LogD Sol Suite

Key Capabilities

ACD/LogD Suite contains a number of built-in program modules, listed below. The integrated interface and databasing module allows users to view and report all calculated properties together, and create structure-enabled property databases for basic statistical analysis and data visualization.

ACD/Labs' predictive modules are renowned for their industry-standard accuracy and ease-of-use. We recommend reviewing the Technical Information and other specific sections of individual products for a detailed overview, and comparisons with experimental and competitive data. Any one of these programs can be started and run independently of the others. ACD/LogD Suite comprises:

• ACD/pK_a DB: calculates accurate acid-base ionization constants (pK_a values) under 25°C and zero ionic strength in aqueous solutions for almost any drawn organic structure. Each calculation is provided with both its 95% confidence interval and a detailed report on how it has been carried out, including Hammett-type equation(s), substituent constants, and literature references where available
   
• ACD/LogP DB: calculates the octanol-water partition coefficient (logP) for a wide range of neutral chemical compounds. Each calculation is provided with its 95% confidence interval
   
• ACD/LogD:
  
  
  • Calculates the distribution coefficient, logD or "pH-dependent logP" at any pH
  • Calculates logD with or without taking ion-pair partitioning into account
  • Presents results in both table and graph form
  • Determines the dominant ionic form of the chemical structure in the water-octanol mixture
  • Provides the solution proportion of each ionic form as a function of pH
  • Calculates the percentage of the dominant form in aqueous and organic phases
  • Calculates pH dependant properties that relate to logP including bioconcentration factor (BCF) and the adsorption coefficient (K_OC) at any pH
  • Allows the use of custom logP/logD and/or pK_a database(s) for system training
  • For small libraries and other data sets with fewer than 999 structures, allows import and processing of SDfiles using the standalone desktop package
  • Calculates all properties for a compound at once, provides simultaneous viewing of all results (in the History Window), and allows export to an SDfile
  
  
• ACD/Sigma: allows you to directly access the electronic substituent constant, σ, calculated for selected fragments of your molecule or the substituents of your library.
   
• ACD/ChemSketch: provides fast estimation of density, molar volume, molar refractivity, index of refraction, parachor, dielectric constant, and the other properties.

In addition, ACD/LogD Sol Suite also contains:

• ACD/Solubility DB: calculates aqueous solubility at any pH, as well as intrinsic solubility and solubility of the chemical dissolved in pure (unbuffered) water. It also calculates distribution of different ionic forms at different pH.

The accuracy of logD, logP, pK_a, and solubility predictions can be improved through system training and/or algorithm training using your own experimental data. See 'Training Tools' in the left hand navigation bar of individual modules to learn more.