GastroPlus™

PBPK modeling software – from discovery through
development…

Watch: GastroPlus™ 9.5 Promo Video

Choose a Module:

ADMET Predictor™

What is the ADMET Predictor™ Module?

The ADMET Predictor Module extends the capability of GastroPlus™ by enabling you to obtain predictions from structure of all physicochemical, pharmacokinetic, and CYP metabolism kinetic parameters required for the GastroPlus PBPK simulations. The module uses the same models as our best-in-class ADMET Predictor software.

NEW! CYP metabolism kinetic predictions from chemical structure – quickly create full PBPK models, using the PBPKPlus™ Module, in seconds!

Resources

Updated! Enhanced pKa model developed in collaboration with Bayer HealthCare – ALL models retrained with greater accuracy!

This module automatically generates predictions for the following properties:

  • NEW! CYP metabolism kinetics – Vmax, Km, and CLint
  • NEW! Blood:brain barrier permeation (classification)
  • NEW! P-gp and OATP transporter inhibition models (classification)
  • pKa(s)
  • Aqueous solubility vs. pH profile
  • Tendency to supersaturate in water
  • Biorelevant solubility (FaSSIF, FeSSIF, and FaSSGF)
  • Diffusion coefficient in water
  • logD vs. pH profile
  • Human effective permeability
  • Rabbit corneal permeability
  • Human plasma protein binding
  • Human volume of distribution
  • Human blood-plasma concentration ratio

The ADMET Predictor Module has several critical benefits:

  1. by loading a library of chemical structures, quickly set up a database for screening fraction absorbed & bioavailability using PBPK modeling – decide which compounds to carry forward into in vivo studies
  2. use the in silico predictions and Parameter Sensitivity Analysis to guide your in vitro studies
  3. begin evaluating different formulation strategies to assess the importance of factors like particle size, solubility and dose on absorption
  4. visualize CYP metabolite structures and predict plasma/tissue exposure levels for both parent and metabolite(s) (MedChem Designer™ required)