|
It is very critical to evaluate the ADME/T effects of the potential lead candidates with high accuracy. Physiologically-based pharmacokinetic modeling is a mathematical modeling technique for predicting the absorption, distribution, metabolism, excretion and toxicity (ADMET) of a compound in humans and other animal species. ADMET modeling is used in pharmaceutical research and development, and in health risk assessment. It describes the disposition of a pharmaceutical compound within an organism. The five parameters influence the performance and pharmacological activity of the compound as a drug and therefore plays pivot role in every stage of drug discovery. We have multiple proprietary ADMET models that can estimate numerous 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 |
|
