What's New
Application Note
Publication
Mol. Pharmaceutics: The Rule-of-5 Revisited—Applying LogD in place of LogP in Drug-Likeness Filters
ACD/PhysChem Suite
Software for the fast and reliable prediction of physicochemical properties from chemical structure.
ACD/PhysChem Suite is a suite of comprehensive tools for the prediction of basic physicochemical properties. Predict pKa, logP, logD, aqueous solubility, and an array of molecular properties in seconds, within one interface, and simply from chemical structure. Our fragment-based models offer unsurpassed accuracy and cover a good breadth of chemical space, giving you instant insight into the properties and behavior of your compounds.
See the full list of physicochemical and molecular properties available in ACD/PhysChem Suite.
| Aqueous Solubility | Index of Refraction | pKa |
| Adsorption Coefficient (Koc) | LogD | Polar Surface Area |
| Boiling Point | LogP | Polarizability |
| Bio-Concentration Factor | Molar Refractivity | Rule-of-5 |
| Density | Molar Volume | Sigma |
| Freely Rotatable Bonds | Molecular Weight | Surface Tension |
| H-Bond Donors and Acceptors | Parachor |
Features
- Predict logP, logD, pKa, aqueous solubility, and boiling point from structure. Results are provided with calculation error or reliability index.
- Consider the pH dependence of aqueous solubility and lipophilicity (logD) across the full pH range (pH 0–14)
- Graphically view and identify structures of ionic species and their distribution in aqueous solubility, logD and pKa profiles
- Train the models with your own experimental data to extend chemical space coverage (the applicability domain) and improve prediction accuracy for proprietary compounds
- Search the highly curated reference databases to quickly look up publicly available data around the chemical space of interest
- Run calculations for thousands of compounds quickly and efficiently with our PhysChem Batch software
Benefits
- Anticipate the characteristics of your compounds prior to acquiring or synthesizing samples
- Take a realistic look at behavior of electrolytes and non-electrolytes
- Save time on in-house model development by training prediction algorithms
- Enhance in-house development of more complex parameters by plugging in ACD/Labs predictions
Additional Resources
Predictions from ACD/PhysChem Suite can be accessed directly from ISIS, Symyx Draw, and ChemDraw. Learn more.
Compatible File Formats for Import and Export
| Format | File Extension |
|---|---|
| ACD/Labs | *.sk2 |
| Adobe Acrobat (output only) | |
| Symyx | *.mol, *.sdf, *.rxn |
| ChemDraw | *.cdx |
| Excel (output only) | *.xls, *.xlsx |
| ISIS Sketch | *.skx |
| InChi | |
| SMILES | |
| Chemical Markup Language (output only) | *.cml |
| GIF image format | *.gif |
| PNG image format | *.png |
| JPG image format | *.jpg |
| Windows Bitmap | *.bmp, *.dib |
| Paintbrush (output only) | *.pcx |
| TIFF Bitmap (output only) | *.tif |
| HTML (output only) | *.html |
| Windows Metafile | *.wmf |
| ChemSketch 1.0 (input only) | *.mst, *.rtp |
- Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
- You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object
