ACD/PhysChem Suite

Software for the fast and reliable prediction of physicochemical properties from chemical structure.

Now Shipping on the New ACD/Percepta Platform

With the release of our version 2012 software, our PhysChem, ADME, and Tox tools have been migrated to the new ACD/Percepta platform. Equivalent functionality to ACD/PhysChem Suite can now be found in ACD/Labs Percepta Predictors and ACD/Labs Percepta Profilers.

Existing software users, review our Release Version 2012 Information or contact ACD/Labs to discuss migration plans. This product was retired in June 2012; as per our End-of-Life Policy, technical support will be provided until June 2014.

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 a calculation and margin of error.
  • 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

Full List of Features

Predictions from ACD/PhysChem Suite can be accessed directly from ISIS, Symyx Draw, and ChemDraw. Learn more.

Compatible File Formats for Import and Export

Vendor File Format
ACD/Labs *.sk2
Adobe Acrobat (output only) *.pdf
Symyx *.mol, *.sdf, *.rxn
ChemDraw *.chm, *.cdx
ISIS Sketch *.skc
InChI  
SMILES  
Chemical Markup Language (output only) *.cml
GIF image format *.gif
PNG image format *.png
JPG image format (input only) *.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
  1. Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
  2. 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