GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS
Experimental values of the partition constants between brain and blood, log K(Br/Bl), of a series of compounds including simple organic molecules and some drugs were correlated with experimental values of the partitioning between sodium dodecylsulfate (SDS) micelles and water, log K(SDS/w). From a t...
Guardado en:
| Autores principales: | , |
|---|---|
| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2000
|
| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000200016 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | Experimental values of the partition constants between brain and blood, log K(Br/Bl), of a series of compounds including simple organic molecules and some drugs were correlated with experimental values of the partitioning between sodium dodecylsulfate (SDS) micelles and water, log K(SDS/w). From a training data set of 21 compounds a good linear correlation was found and a function was derived to relate log K(Br/Bl) with log K(SDS/w). This correlation together with a simple group (fragment) contribution method that is proposed to calculate log K(SDS/w) provided the basis for a succesfull calculation of log K(Br/Bl) values for several compounds outside the training dataset |
|---|