ADMET Prediction Service

Predicting ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties plays an essential role in the drug design process because they account for approximately 60% of all drugs' failures in clinical studies. CD ComputaBio can accurately predict these properties using various computer models and massive pharmacological databases, thereby helping researchers eliminate molecules with poor ADMET properties and greatly reducing R&D costs.

ADMET Prediction.Figure 1. ADMET Prediction.

Our services

Project name ADMET Prediction Service
Samples requirement Our ADMET prediction service requires you to provide specific requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry

Overall solutions

Scientists at CD ComputaBio are experienced using project data or published data to build QSAR and other models, predict ADMET properties of new compounds, and support multi-parameter optimization during the design process. We can also use the ADMET QSAR model established by the software vendor to estimate these attributes. Our ADMET prediction provides information about dose size and dose frequency, such as oral absorption, bioavailability, brain penetration, clearance (for exposure) and distribution (for frequency).

ADMET properties predictions.

The main functions of ADMET prediction service:

  • More than 100 predicted attributes.
  • pKa prediction, including all micro states.
  • CYP metabolite production and kinetic parameters.
  • Confidence Estimation of Classification Model.
  • Interactive distribution and 2D and 3D scatter plots.
  • Ability to customize your own QSPR/QSAR model.

We can provide you with the following service but not limited to:

Absorption Human Intestinal Absorption
P-glycoprotein Substrate
P-glycoprotein Inhibitor
Distribution Blood-Brain Barrier
VDss (human)
Plasma Protein Binding
Metabolism CYP450 1A2 Inhibitor
CYP450 1A2 Substrate
CYP450 2C9 Inhibitor
Excretion Total Clearance
Toxicity Acute Oral Toxicity
AMES Toxicity
Chronic toxicity
Developmental toxicity
Reproductive toxicity


  • Comprehensive and reliable ADMET prediction model.
  • Professional technical service.
  • Safe and stable cluster environment.
  • High standard data privacy management.
  • Competitive price advantage.

Applications of ADMET prediction

Related Services:

CD ComputaBio' ADMET prediction service can significantly reduce the cost and labor of the subsequent experiments. ADMET prediction service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

ADMET Prediction Service FAQs

    • Q: What physicochemical parameters can affect the drug ADMET?
      • A: The following factors can affect the ADMET of a drug:

        Lipophilicity is a physical and chemical parameter that must be considered when developing new drugs, and it has a significant impact on pharmacokinetic properties. For example, targets of neurotransmitter pathways and some targets in cells often need to be combined with lipophilic agonists to achieve the desired effect.
        Hydrogen Bonding
        Hydrogen bonding is considered to be the driving factor that has a significant impact on the biological activity of a compound. Our experts can quantify the strength of hydrogen bonds by building QSAR models.
        Insoluble drugs enter the blood circulation in small amounts and do not provide the necessary efficacy. Therefore, we perform various calculations to predict solubility and improve drug absorption.
        PermeabilityPenetrating drugs cross biological barriers including the intestinal epithelium and the blood-brain barrier (BBB) mainly by passive diffusion mechanisms. We accurately predict the membrane permeability of drugs by their lipophilic distribution, molecular size and HB binding capacity.
    • Q: Why need ADMET prediction?
      • A: There is a growing need for good ADMET property prediction tools to serve two key objectives - first, in the design phase of new compounds and compound libraries to reduce the risk of late attrition, and second, to optimize screening and testing by looking only at the most promising compounds.

    • Q: Highlights of CD ComputaBio's ADMET prediction service?
      • A: Our scientists have extensive experience in building QSAR and Free-Wilson models to predict different ADMET properties of new compounds using project data or published data to support multi-parameter optimization during design. We can also apply established ADMET models from software vendors and open source applications to estimate properties and predict metabolic sites. In addition, a range of machine learning and AI techniques can now be utilized to create and deploy predictive models to bench chemists based on local or global data. These models can be retrained and adapted throughout the project to ensure that the best predictive performance is delivered.

    • Q: Main applications of ADMET Prediction?
      • A: ADMET Prediction can be used in the following fields:

        Significantly improve the success rate of drug development by solving the problem of species differences
        Reduce drug development costs
        Reduce drug toxicity and side effects
        Guide the rational use of drugs in clinical practice
* For Research Use Only.