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DC Field | Value | Language |
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dc.contributor.author | Subirats i Vila, Xavier | - |
dc.contributor.author | Rosés Pascual, Martí | - |
dc.contributor.author | Bosch, Elisabeth | - |
dc.date.accessioned | 2016-07-11T13:58:11Z | - |
dc.date.available | 2017-12-17T23:01:20Z | - |
dc.date.issued | 2016-08-05 | - |
dc.identifier.issn | 0731-7085 | - |
dc.identifier.uri | http://hdl.handle.net/2445/100383 | - |
dc.description.abstract | A fast and accurate lipophilicity determination is fundamental in the drug discovery process, as long as it is a relevant property in the absorption, distribution, metabolism, excretion and toxicity (ADMET) of a potential drug substance. In the present work, different models based on chromatographic retention values for a large set of compounds and some of their molecular descriptors (calculated by ACD/Labs or CODESSA programs) have been examined in order to establish reliable equations for log Po/w determination from fast chromatographic hydrophobicity index (CHI) measurements. This appears to be a very interesting high-throughput methodology for screening purposes, since CHI values can be measured by UHPLC in very short runs (<4 min) and molecular descriptors can be easily computed from the structure of any compound. The selected final descriptors were Abraham's hydrogen-bond acidity (A) and excess molar refraction (E) from ACD/Labs, and hydrogen-bond acidity HDCA-1/TMSA and HOMO-LUMO polarizability descriptors from CODESSA software. The proposed equations allow an accurate determination of log Po/w with standard errors in the range of 0.4 units. | - |
dc.format.extent | 6 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isformatof | Versió postprint del document publicat a: http://dx.doi.org/10.1016/j.jpba.2015.12.015 | - |
dc.relation.ispartof | Journal of Pharmaceutical and Biomedical Analysis, 2015, vol. 127, p. 26-31 | - |
dc.relation.uri | http://dx.doi.org/10.1016/j.jpba.2015.12.015 | - |
dc.rights | cc-by-nc-nd (c) Elsevier B.V., 2015 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es | - |
dc.source | Articles publicats en revistes (Enginyeria Química i Química Analítica) | - |
dc.subject.classification | Química farmacèutica | - |
dc.subject.classification | Desenvolupament de medicaments | - |
dc.subject.classification | Solubilitat | - |
dc.subject.other | Pharmaceutical chemistry | - |
dc.subject.other | Drug development | - |
dc.subject.other | Solubility | - |
dc.title | High-throughput log Po/w determination from UHPLC measurements: revisiting the chromatographic hydrophobicity index | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 657175 | - |
dc.date.updated | 2016-07-11T13:58:17Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 26732880 | - |
Appears in Collections: | Articles publicats en revistes (Enginyeria Química i Química Analítica) |
Files in This Item:
File | Description | Size | Format | |
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657175.pdf | 232.35 kB | Adobe PDF | View/Open |
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