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I-Lab Predictions

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).

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