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research
Decision trees to characterise the roles of permeability and solubility on the prediction of oral absorption
Authors
Alex A. Freitas
Amidon
+82 more
Artursson
Artursson
Avdeef
Bai
Balaban
Balimane
Bergstrom
Bergstrom
BNF
Boobis
Braun
Breiman
BriskeAnderson
Buckley
CDER/FDA
Chen
Cheng
Chu
Clark
Danielle Newby
Di
Dressman
Egan
Englund
Fagerholm
FDA
Fogh
Gao
Gasteiger
Gertz
Ghafourian
Gres
Hahn
Hayeshi
Hebert
Hidalgo
Hilgendorf
Hilgendorf
Hou
Irvine
Jacobsen
Jain
Le Ferrec
Lin
Lipinski
Lipinski
Matsson
Mehramizi
Merino
Miller
Minuesa
Newby
Newby
Niwa
Pade
Pham-The
Pham-The
Pinto
Quan
Sanghvi
Savjani
Shah
Shugarts
Stegemann
Stenberg
Sugano
Sugano
Taravat Ghafourian
Tavelin
The
Ungell
van Breemen
van de Waterbeemd
Varma
Varma
Varma
Volpe
Wang
Wessel
Yee
Zhao
Zhao
Publication date
1 January 2015
Publisher
'Elsevier BV'
Doi
Cite
Abstract
Oral absorption of compounds depends on many physiological, physiochemical and formulation factors. Two important properties that govern oral absorption are in vitro permeability and solubility, which are commonly used as indicators of human intestinal absorption. Despite this, the nature and exact characteristics of the relationship between these parameters are not well understood. In this study a large dataset of human intestinal absorption was collated along with in vitro permeability, aqueous solubility, melting point, and maximum dose for the same compounds. The dataset allowed a permeability threshold to be established objectively to predict high or low intestinal absorption. Using this permeability threshold, classification decision trees incorporating a solubility-related parameter such as experimental or predicted solubility, or the melting point based absorption potential (MPbAP), along with structural molecular descriptors were developed and validated to predict oral absorption class. The decision trees were able to determine the individual roles of permeability and solubility in oral absorption process. Poorly permeable compounds with high solubility show low intestinal absorption, whereas poorly water soluble compounds with high or low permeability may have high intestinal absorption provided that they have certain molecular characteristics such as a small polar surface or specific topology. © 2014 Published by Elsevier Masson SAS
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info:doi/10.1016%2Fj.ejmech.20...
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Kent Academic Repository
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oai:kar.kent.ac.uk:47124
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