• What kind of information does ACD/I-Lab provide?
    • ACD/I-Lab provides structure-based predictions including the following:
      • Physicochemical properties—including pKa, logP, solubility, boiling point, and more
      • ADME and Toxicity parameters—including bioavailability, absorption, and genotoxic effects
      • NMR Spectra—including 1H, 13C, 15N, 19F, 31P
      • Nomenclature—systematic chemical names from IUPAC and CAS Index rules
    • View the full list of features
      • Free basic physicochemical properties and IUPAC naming capabilities for structures containing 50 atoms1 or less
      • Advanced physicochemical properties (absolve, boiling point/vapour pressure, adsorption coefficient/BCF, logP, logD, pKa, solubility, and more)
      • ADME characteristics (bioavailability, absorption, active transport, plasma binding, Vd, Pgp inhibitors, and Pgp substrates
      • Toxicity hazards (AMES test, genotoxicity, aquatic toxicity, health effects, endocrine disruption, MRDD)
      • NMR spectra and chemical shifts for 13C
      • Systematic chemical nomenclature and structure generation (IUPAC, Index names)
      • 1From a predefined list of atoms, excluding metals.

  • How is an ACD/I-Lab result generated?
    • ACD/I-Lab uses the most recent version of ACD/Labs Physicochemical, ADME, Toxicity, Nomenclature, and NMR prediction software to generate results
  • How can I change my account password?
    1. Click on Settings in the top toolbar
    2. Click on the Change Password link in the pop-up window
    3. In the appropriate dialog boxes, provide your existing password, enter and confirm a new password, and click Change
  • How can I make a prediction?
    • Submit a structure using the drawing applet and simply click on the module of interest to predict a property or spectrum, or generate a systematic name for the structure.  Structures may be uploaded, sketched, or pasted into the drawing applet, or simply looked up in a predefined dictionary containing over 36,000 structures.
  • How can I change the structure?
    • To change the structure in the drawing applet, click on and click the upper left icon or select the entire molecule and use the hot key: Ctrl+N. Click OK to clear the workspace in the confirmation dialog box, draw the new structure, and click Submit to apply changes.
    • Simply upload a structure, submit a SMILES structure, or look-up from the dictionary to replace the existing molecule in the Structure Editor
  • What does it cost?
    • Users may purchase credits that may be used towards predictions
    • Most predictions require 10 credits, though some are free
    • Cost of credits: 500 Credits (approximately 50 predictions)—$275 USD; 1000 Credits (approximately 100 predictions)—$450 USD; 2500 Credits (approximately 250 predictions)—$990 USD
    • Payment method is by PayPal or credit card
  • Do I need a PayPal account to buy credits?
    • No, you can still purchase credits using your credit card without a PayPal account. Once you have selected your credit package, you will be directed to a web page that will prompt you either for a PayPal login, or to make the payment with a credit card.
  • How can I use the Help tab?
    • Click on the Help tab to open a pop-up window for an explanation on General Usage, Module Facts, Structure Pane, Main Toolbar, and How-To information. First click on a specific module from the menu on the left, then click on the Help tab to find relevant information about model development, including training/validation set sizes, statistics, and limitations.
  • How can I save the information?
    • All predictions may be saved as a PDF report
    • Predictions are stored in a History view window that enable a user to browse, without additional charges, the list of actions performed for each compound structure submitted or looked up. History view stores predictions for two weeks or up to 1000 records, whichever comes first.