The following predictive models are included in the Physico-Chemical and Biopharmaceutical module:

pKa - a thermodynamically accurate multiprotic model for multiple ionization sites based on atomic descriptors and neural networks - not a database lookup!

Human effective permeability - jejunal Peff

MDCK apparent permeability - in vitro Papp; based on an extensive database of permeability measurements that covers much greater chemical space than the published data of Boehringer or Affymax

Corneal permeability - ocular permeability through rabbit cornea based on literature data obtained in vitro

Solubility in water - three models for each property below: one artificial neural network ensemble model and two Meylan-Howard models distinguished by melting point input

• - Native solubility (solubility in pure water)
• - Native pH at saturation in pure water
• - Intrinsic solubility in pure water
• - Salt solubility factor
• - Water solubility at user-specified pH

Solubility in the simulated gastrointestinal fluids - FaSSGF (fasted state simulated gastric fluid), FaSSIF (fasted state simulated intestinal fluid), and FeSSIF (fed state simulated intestinal fluid) built from our Biorelevant Solubility Database

Supersaturation ratio - a tendency to supersaturate in water

logP - two models: artificial neural network ensemble and Moriguchi

logD - estimation of octanol-water distribution coefficient at user-defined pH)

Diffusion coefficient - Hayduk-Laudie formula

Molal volume - Schroeder formula

Blood-brain barrier permeation

Human plasma protein binding as percent unbound

Human volume of distribution

Blood-to-plasma concentration ratio

Activity models

• - Inhibition of HIV integrase mediated strand transfer
• - Inhibition of HIV integrase mediated 3' processing

For further information about licensing the ADMET Predictor Physico-Chemical and Biopharmaceutical module, please contact:

Mr. John DiBella
Director, Marketing & Sales
661-723-7723 ext. 244
john.dibella@simulations-plus.com