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Browser-based prediction of physicochemical properties, nmr spectra, and chemical shifts

Reduce the need for labor intensive experimental testing and literature searches, using ACD/I-Lab—an online prediction engine that provides prediction of physicochemical and ADME properties, toxicity endpoints, NMR spectra, and chemical shifts. Browser-based I-Lab also assesses prediction reliability and includes searchable content databases.

I-Lab delivers the advanced algorithms developed for our desktop software without the need for individual software installations. A site license allows unlimited predictions for all of your organization's users, while I-Lab for Intranets API can be implemented on servers behind your own firewalls.

How I-Lab Works

Predictions are generated from structures, input in a variety of forms. Draw a structure in the I-Lab interface, paste a structure from ACD/ChemSketch, upload a SMILES string, or look up a compound in the built-in dictionary.

Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving the results to a PDF.

Credits must be purchased to access I-Lab, or you can purchase a yearly subscription. 10 credits provide one prediction of a property, spectrum, or chemical nomenclature result. Bundles of credits may be purchased for convenience.

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Predict a number of properties including physicochemical, ADME, toxicity characteristics. View predicted spectra and chemical shifts for structures containing a number of nuclear isotopes including 1H, 13C, 15N, 19F, 31P. Generate systematic nomenclature, including IUPAC and Index names, for a given structural compound, or provide a chemical name to generate a chemical structure.

Pay-per-Prediction 1

  • Physicochemical Properties
    • Solubility
    • pKa
    • Boiling point/Vapour pressure
    • Absolv
    • LogP
    • LogD
    • LogS
  • ADME Properties
    • Bioavailiability
    • Active transport
    • DBP (Plasma binding)
    • Vd
    • Pgp substrate
    • Pgp inhibitor
  • Toxicity Properties
    • AMES test
    • Genotoxicity Hazards
    • Toxicity categories
    • Aquatic toxicity
    • Endocrine disruption
    • Health effects
    • MRDD
  • NMR Spectra and Chemical Shifts
    • 1H, 13C, 15N, 19F, 31P NMR spectra
    • Chemical shifts and coupling constants
  • Nomenclature (advanced)2
    • Systematic nomenclature
    • Structure generation from chemical names

Free Property Predictions

  • Basic Physicochemical Properties
    • Molar refractivity
    • Molar volume
    • Parachor
    • Index of refraction
    • Surface tension
    • Density
    • Molecular weight
    • Polarizability
    • Dielectric constant
    • No. of hydrogen bonds donors
    • No. of hydrogen bond acceptors
    • TPSA (topological polar surface area)
    • No. of rotatable bonds
    • Monoisotopic mass
    • Nominal mass
    • Average mass
    • M+, M-, [M+H]+, [M+H]-, [M-H]+, [M-H]-
  • IUPAC nomenclature (limited to molecules including up to 50 non-metal atoms)

1 Most predictions have a cost of 10 credits per structure-based prediction, while others are free.

2 The Advanced Naming prediction module generates systematic names and chemical structures according to guidelines specified by the International Union of Pure and Applied Chemistry (IUPAC), with customized preferences, for compounds containing up to 255 atoms (excluding H).

3 Easy Steps to Structure-Based Predictions

I-Lab is accessible through web-based browsers and is available 24/7.

Step 1: Register for an I-Lab account

Register for an account and purchase credits.

Step 2: Submit a structure to I-Lab

Draw a structure in the drawing applet, paste a structure from ACD/ChemSketch, upload a SMILES structure, or simply look up a structure in the built-in dictionary.

Step 3: Predict physicochemical, adme and toxicity properties, and more

Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule. Generate a report by saving results to a PDF.

1See minimum browser system requirements.

Technical Support

For general inquiries and commonly asked questions, visit the FAQ.

For technical support and other inquiries, email us.

Customer service is available Monday to Friday, 9:00 to 17:00 EST. Please note that our office is located in Toronto, Canada.

Resources

Movie
ACD/I-Lab: PhysChem Predictions

Tutorial showing how to calculate physicochemical properties with ACD/I-Lab
Play

Movie
ACD/I-Lab: Names from Structures

Tutorial showing how to generate names from chemical structures with ACD/I-Lab
Play

Movie
ACD/I-Lab: NMR Spectra Prediction

Tutorial showing how to predict H, C, F, N, and P NMR spectra, and use their associated databases with ACD/I-Lab.
Play

Article
Prediction of Human Lethality of Psychoactive Drugs From Rodent LD50 Values

ACD/I-Lab was used to calculate mouse and rat LD50 values with impressive accuracy in this paper published in IJQSPR.
Read more

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