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I-Lab

Pay-per-Use Browser-Based Predictions

Name chemical structures; predict physicochemical and ADME properties, toxicity endpoints, and NMR spectra.

Browser-based Predictions

I-Lab delivers the advanced algorithms from our desktop software without the need to purchase individual software modules.

  • Effortlessly predict a number of properties including physicochemical, ADME, and toxicity characteristics
  • Expand your knowledge by viewing predicted spectra and chemical shifts for structures
  • Ensure confidence in your structure by generating the IUPAC name

I want to register for an I-Lab account

How it Works

1

Register for ACD/I-Lab

Register for an account and purchase credits

2

Submit a structure

Draw or paste a structure, upload a SMILES string, or look up a compound in the built-in dictionary

3

Predict

Select a module to predict the property or spectra of interest, or generate a systematic name or structure for the molecule

4

Generate a Report

Generate a report by saving the results to a PDF

Pay-per-Prediction1

  • Physicochemical Properties
    • Solubility
    • pKa
    • Boiling point/Vapor 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, and 31P NMR spectra
    • Chemical shifts and coupling constants
  • IUPAC Nomenclature (advanced)2
    • Systematic nomenclature
    • Structure generation from chemical names

Included Molecular Descriptors3

  • Basic Physicochemical Descriptors
    • 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 functionality)4

1 Most predictions have a cost of 10 credits per structure-based prediction, while others are free. A paid account is required to access the program.
2 Generate systemic names (IUPAC and names based on CAS rules) for compounds containing up to 255 atoms (excluding H), and structures from chemical names.
3 Included molecular descriptors are available free of charge with a paid account.
4 Generate IUPAC names for molecules with up to 50 non-metal atoms.