Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods

from ADME to Toxicity Optimization

1st Edition - February 5, 2008

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  • Authors: Li Di, Edward Kerns
  • eBook ISBN: 9780080557618

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Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties.

Key Features

  • Serves as an essential working handbook aimed at scientists and students in medicinal chemistry
  • Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies
  • Discusses improvements in pharmacokinetics from a practical chemist's standpoint


Medicinal chemists in private industry, research centers and government labs; ADME scientists who develop assays and perform measurements, as well as instrument vendors and software companies in this area; and students in medicinal chemistry and pharmaceutical sciences.

Table of Contents

  • Preface

    Introductory Concepts
    1. Introduction
    2. The Advantages of Good Drug-like Properties
    3. Barriers to Drug Exposure in Living Systems

    Physicochemical Properties
    4. Rules for Rapid Property Profiling From Structure
    5. Lipophilicity
    6. pKa
    7. Solubility
    8. Permeability

    Disposition, Metabolism and Safety
    9. Transporters
    10. Blood-Brain Barrier
    11. Metabolic Stability
    12. Plasma Stability
    13. Solution Stability
    14. Plasma Protein Binding
    15. Cytochrome P450 Inhibition
    16. hERG Blocking
    17. Toxicity
    18. Integrity and Purity
    19. Pharmacokinetics
    20. Lead-like Compounds
    21. Strategies for Integrating Drug-Like Properties Into Drug Discovery

    22. Methods for Profiling Drug-like Properties: General Concepts
    23. Lipophilicity Methods
    24. pKa Methods
    25. Solubility Methods
    26. Permeability Methods
    27. Transporter Methods
    28. Blood-Brain Barrier Methods
    29. Metabolic Stability Methods
    30. Plasma Stability Methods
    31. Solution Stability Methods
    32. CYP Inhibition Methods
    33. Plasma Protein Binding Methods
    34. hERG Methods
    35. Toxicity Methods
    36. Integrity and Purity Methods
    37. Pharmacokinetics Methods

    Specific Topics
    38. Diagnosing and Improving Pharmacokinetic Performance
    39. Prodrugs
    40. Effects of Properties on Biological Assays
    41. Formulation

    Answers to Problems
    Appendix I: General References
    Appendix II: Glossary

Product details

  • No. of pages: 552
  • Language: English
  • Copyright: © Academic Press 2008
  • Published: February 5, 2008
  • Imprint: Academic Press
  • eBook ISBN: 9780080557618

About the Authors

Li Di

Li Di is an Associate Research Fellow at Pfizer, USA

Affiliations and Expertise

Pfizer, East Lyme, CT, USA

Edward Kerns

Affiliations and Expertise

National Institutes of Health, Bethesda, MD, USA

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