The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
A Bioavailability Score
Abstract
Responding to a demonstrated need for scientists to forecast the permeability and bioavailability (F) properties of compounds before their purchase, synthesis, or advanced testing, we have developed a score that assigns the probability that a compound will have F > 10% in the rat. Neither the rule-of-five, log P, log D, nor the combination of the number of rotatable bonds and polar surface area successfully categorized compounds. Instead, different properties govern the bioavailability of compounds depending on their predominant charge at biological pH. The fraction of anions with >10% F falls from 85% if the polar surface area (PSA) is < or = 75 A(2), to 56% if 75 < PSA < 150 A(2), to 11% if PSA is > or = 150 A(2). On the other hand, whereas 55% of the neutral, zwitterionic, or cationic compounds that pass the rule-of-five have >10% F, only 17% of those that fail have > 10% F. This same categorization distinguishes compounds that are poorly permeable from those that are permeable in Caco-2 cells. Further validation is provided with human bioavailability values from the literature.
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Cites
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Do Structurally Similar Molecules Have Similar Biological Activity?
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Daina, A., Michielin, O., & Zoete, V. (2017) · Scientific Reports · doi:10.1038/srep42717 · Cited by 18,367
The influence of drug-like concepts on decision-making in medicinal chemistry
Leeson, P. D., & Springthorpe, B. (2007) · Nature Reviews Drug Discovery · doi:10.1038/nrd2445 · Cited by 2,403
Lipophilicity in drug discovery
Waring, M. J. (2010) · Expert Opinion on Drug Discovery · doi:10.1517/17460441003605098 · Cited by 873
SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model
Qiao, J., Li, Y.-S., Zeng, R., Liu, F.-L., Luo, R.-H., Huang, C., Wang, Y.-F., Zhang, J., Quan, B., Shen, C., et al. (2021) · Science · doi:10.1126/science.abf1611 · Cited by 465
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Metadata
- Authors
- Martin, Y. C.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-04-05
- Volume
- 48
- Issue
- 9
- Pages
- 3164-3170
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2039478311
- Cited by
- 1,020
- References
- 34
- FWCI
- 18.20
- Type
- journal article
- Language
- en
- Open access
- closed
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