Predict Octanol-Water Partition Coefficients from Chemical Structure
ACD/LogP predicts the partition coefficient, a measure of hydrophobicity, from structure.
Use ACD/LogP to:
- Calculate the partition coefficient (logP) for neutral molecules
- Identify hydrophilic and hydrophobic fragments of a structure
- Train the algorithm with experimental measurements
Everything You Need in a LogP Property Calculator
Accurate, Reliable Results
- Easily evaluate the accuracy of results with a reliability index, a display of similar structures in the database, and literature references for the original experimental data
- Leverage the knowledge in the extensive training database (>12, 000 compounds)
- Create scatter plots, browse, filter, sort, rank, and prioritize compound libraries with ease
3 LogP Calculators-in-One
- Results from three algorithms in one software application: Classic, GALAS, and Consensus
Customizable with In-House Data
- Get the accuracy of an in-house model from a commercial product. Use experimentally measured logP values to expand the applicability domain to proprietary chemical space.
- Build a training set for each project for fine-tuned accuracy
- 1 Draw/import your structure
- 2 Review results and make decisions
- 3 Report to PDF or copy/paste
Partition Coefficient (LogP) Calculator Features
- Predict logP from structure (draw in-app, or copy/paste from third-party drawing packages); SMILES string; InChI code; imported MOL, SK2, SKC, or CDX files; or search by name in the built-in dictionary
- Three prediction algorithms: Classic (default calculator), GALAS (Global,Adjusted Locally According to Similarity), and a Consensus logP based on the other two models.
Learn about the algorithms
- Estimates of prediction accuracy in the different models.
- Results delivered with 95% confidence intervals for final logP value and incremental contributions
- All available experimental data and literature references provided for compounds in the internal training library
- Reliability Index
- Display of 5 most similar structures in the training library with experimental values and literature references
Display of 5 most similar structures in the training library with experimental values and literature references
- The detailed calculation protocol lists all contributing functional groups, carbon atoms, and interactions through aliphatic, aromatic, and vinylic systems (Classic)
- Click protocol entry to highlight the corresponding entity on the structure
- Color highlighting of the molecule to highlight hydrophilic/hydrophobic substructures (GALAS)
- Calculate logP properties for groups or libraries of compounds and use built-in tools to sort, filter, plot, and rank results.
- Set user-defined label colors
- Filter results numerically
- Sort results by ascending/descending values
- See results for previously calculated values in the history
- Report results to PDF
- Download QPRF and QMRF documents for LogP (GALAS)
- Train the model with experimental values to improve predictions for proprietary chemical space
- Create and select different training libraries for calculations, or switch to the built-in algorithm
Choose the Deployment Option That Works for You
Install ACD/LogP on individual computers to access the thick client, which provides a full graphical user interface and access to algorithm training tools.
Calculate logP for tens of thousands of compounds with minimal user intervention. Batch deployment is compatible with Microsoft Windows and Linux. Plug-in to corporate intranets or workflow tools such as Pipeline Pilot.
Percepta Portal/Thin Client
Use a browser-based application to predict logP. KNIME integration components are available. Host on your corporate intranet or the cloud. Available for Linux and Windows OS.