ACD/I-Lab

Reduce the need for labor intensive experimental testing and literature searches, by using the online ACD/I-Lab prediction engine to predict physicochemical properties, NMR spectra and chemical shifts, and ADME toxicities. The browser-based1 I-Lab software also assesses prediction reliability and includes searchable content databases.

I-Lab predictions are made using the same advanced algorithms that power our full desktop software suites, giving you the same highly accurate predictions without the need for individual software installations. A site license allows unlimited predictions for all of your organization's users, while the I-Lab for Intranets API can be implemented on servers behind your own firewalls.

How It 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.

Prediction Modules

• Physicochemical Properties

  • Absolv parameters
  • Molar refractivity
  • Molar volume
  • Parachor
  • Index of refraction
  • Surface tension
  • Density
  • Polarizability
  • Molecular weight
  • Dielectric constant
  • No. of hydrogen bonds donors and 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]^-
  • Boiling point, Vapor pressure, Enthalpy of Vaporization
  • Adsorption Coefficient, Bioconcentration factor
  • Solubility
  • LogP
  • LogD
  • LogS
  • pK_a

• ADME Properties

  • Bioavailiability
  • Active transport
  • Absorption
  • Blood-Brain Barrier (BBB)
  • DBP (Plasma binding)
  • Volume of distribution (Vd)
  • Pgp substrate & inhibitor

• Toxicity Properties

  • AMES test
  • Genotoxicity Hazards
  • hERG Inhibitors
  • LD50
  • 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

  • Systematic nomenclature
  • Structure generation from chemical names

¹ See minimum browser system requirements.