It is very important to evaluate the absorption, distribution, metabolism, excretion and toxicity (ADMET) of the lead candidates with high accuracy. Creative Biostructure has therefore established the MagHelix™ ADMET Modeling & Profiling platform for the R&D on functions and characterizations.
ADMET Modeling
ADMET affects the performance and pharmacological activity of a compound, and plays a critical role in every step of drug discovery. ADMET modeling can be used in drug research and development as well as health risk evaluation. Our service can describe the disposition of a pharmaceutical compound within an organism. For example, Physiology-Based Pharmacokinetic (PBPK) modeling is used to predict ADMET of a chemical in human and other animal species.
Creative Biostructure has established multiple MagHelix™ proprietary ADMET models to evaluate a variety of pre-clinical or (non-) clinical parameters as following:
|
Physiochemical Properties |
Pharmacology |
Metabolism |
|
Molecular weight |
Status |
Metabolism |
|
logP (experiment) |
Administration |
Half-time |
|
logP (predicted, AB/logP) |
Pharmacology |
CYP450 metabolite profile |
|
pKa (experiment) |
Absorption |
drug-drug interaction |
|
logD (pH=7, predicted) |
Intestinal absorption |
Excretion |
|
Solubility (experiment) |
Absorption (description) |
Excretion |
|
logS (predicted, ACD/Labs)(pH=7) |
Caco-2 permeability |
Urinary excretion |
|
logSw (predicted, AB/LogSw 2.0) |
Human bioavailability |
Clearance |
|
Sw (mg/ml) (predicted, ACD/Labs) |
Distribution |
Toxicity |
|
Sw (predicted) |
Plasma protein binding |
Description of toxicity |
|
Number of hydrogen bond donors |
Volume of distribution (Vd) |
LD50(rat) |
|
Number of hydrogen bond acceptors |
blood-brain-barrier permeability |
LD50(mouse) |
|
Number of rotatable bonds |
Transporter protein binding (P-gp) |
genotoxicity |
|
TPSA |
Area under the curve (AUC) |
aquatic toxicity |
A diagram from Ndibewu and Ngobeni, 2013. Use of Analytical Methods and In-silico Techniques in Public Health Research. "Current Topics in Public Health", book edited by Alfonso J. Rodriguez-Morales, ISBN 978-953-51-1121-4.
ADMET Profiling
Creative Biostructure supplies MagHelix™ In vitro ADMET assays to assess the metabolism, bioavailability, pharmacology and toxicology of a compound. ADMET assays in the early stage can be integrated with medicinal chemistry and structure optimization, assessing the following properties of a compound: aqueous solubility under physiological conditions, metabolic and chemical stability, membrane permeability and inhibition of major metabolic enzymes (e.g., Cytochrome P-450 (CYP)).
In addition, our ADMET profiling service also includes the following analysis:
Creative Biostructure supplies the following MagHelix™ In vitro assay services that will benefit your projects:
ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) Modeling and Profilling
