ACD/Absolv™ is designed to calculate Abraham Solvation Parameters and various solvation-related properties of solutes directly from their chemical structure. Developed in collaboration with Prof. M. H. Abraham, the software leverages the Abraham general solvation model to provide accurate and reliable results. It enables users to predict solvation parameters A, B, BO, E, S, L, and V, which characterize the hydrogen bonding potential of a compound and are essential determinants of many biological properties. The software also calculates various solvent-solvent or gas-solvent partition coefficients from over 100 predefined Abraham-type equations, facilitating the estimation of solute partitioning in biological systems. A key feature is the visualization of each atom's contribution to each Abraham solvation parameter through color-mapping on the structure, providing deeper insights into molecular behavior. The software also allows users to assess the relevance of the result with a reliability index, a display of similar structures in the database, and literature references for the original experimental data. Furthermore, Absolv includes a database of Abraham coefficients for over 5000 compounds, determined by Prof. M. H. Abraham et al., enhancing its utility for a wide range of applications.

Features

Everything You Need in a Calculator for Abraham Solvation Parameters Comprehensive tool for calculating Abraham Solvation Parameters.

• Predict solvation parameters A, B, BO, E, S, L, and V

• Calculate various solvent-solvent or gas-solvent partition coefficients

• Visualize the contributions of each atom in the structure to each Abraham solvation parameter

• Accurate, Reliable Results: Developed in collaboration with Prof. M. H. Abraham—author of the Abraham general solvation model.

• Convenient Visualization: See the contribution of each atom to a parameter with color-mapping on the structure.

• Deeper Insights: Identify trends and prioritize compounds easily—create scatter plots, browse, filter, sort, and rank libraries.

• Expanded Applicability: Calculate various solvent-solvent or gas-solvent partition coefficients from >100 predefined Abraham-type equations.