Abraham Solvation Parameters Calculator | ACD/Absolv Software
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Calculate Abraham Solvation Parameters with ACD/Absolv

  • Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
    Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
  • Calculate solvation parameters by selecting from a variety of Abraham type equations for water-solvent, gas-solvent, and other partitions
    Calculate solvation parameters by selecting from a variety of Abraham type equations

Predict solvation-associated properties from chemical structure

Calculate Abraham solvation parameters with the Absolv prediction module.

This software was developed in collaboration with Prof. M. H. Abraham, the author of the Abraham general solvation model.

What are the Abraham solvation coefficients?

The quantitative solute properties calculated by ACD/Absolv are:

Abraham Solvation Parameter Calculator Features

  • Calculate Absolv solvation parameters (A, B and B0, S, L, V, E) for single structures or several hundred compounds from structure, SMILES string, or chemical name
  • Visualize the contribution of each atom in the structure to the selected Abraham parameter with color-mapping for easy interpretation
  • Easily assess the relevance of the result—experimental data for up to 5 most similar structures from the training set are displayed along with the experimental data used in the modeling
  • Calculate various solvent-solvent or gas-solvent partition coefficients for more than 100 predefined Abraham type equations, or any custom equation, using predicted Abraham solvation parameters of a solute
  • Access a database of Abraham coefficients for > 5000 compounds (records include names, CAS registry numbers, literature values of Abraham solvation parameters, and references)
  • Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
    Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
  • Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
    Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
  • Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
    Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
  • Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
    Conveniently calculate Abraham solvation parameters from structure, SMILES string, or name
  • Calculate solvation parameters by selecting up to 7 Abraham type equations for water-solvent, gas-solvent, and other partitions
    Calculate solvation parameters by selecting up to 7 Abraham type equations for water-solvent, gas-solvent, and other partitions

About ACD/Absolv

Information about the source and size of the internal training set (per solvation coefficient), and details about the browseable database of values may be found in the downloadable data sheet.

Deployment Options

The ACD/Absolv prediction module is available as a browser-based thin client application on Percepta Portal; a thick client product (Percepta for the Desktop); and a batch calculator. Learn more about these deployment options.

Desktop/Thick client

Software installations for individual computers with a graphical user interface. Full physicochemical, ADME and toxicity calculator modules are available (with training capabilities) including the PhysChem Profiler bundle.

Batch

Screen tens of thousands of compounds with minimal user intervention—compatible with Microsoft Windows and Linux operating systems (OS). Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.

Percepta Portal/Thin client

Web-based application for prediction of molecular properties (PhysChem, ADME, and toxicity) and data analysis. KNIME integration components available.

Host on your corporate intranet or the cloud. Available for Linux and Windows OS.

How are Abraham solvation parameters used?

A number of specific solvation parameters (A, B, B0, E, S, L, V—defined above) that characterize the hydrogen bonding potential of a compound are essential characteristics of solutes. These characteristics are key determinants of many biological properties. The Abraham solvation equations find widespread use in environmental chemistry where these simple models can provide quick estimates of the behavior of new compounds.