Article
Estimating octanol/water partition coefficient for selected ferrocene derivatives using XlogPv2.0 approach
Abstract
Octanol/water partition coefficients P of several substituted ferrocene were calculated on the basis of the adaptation of the existing XlogPv2.0 approach. The predicted of calculated partition coefficients values of logP for selected ferrocene derivatives was compared with known experimental values taken from literature.The shown Results confirmed that the calculated partition coefficients were in good accord with experimental values. The average of absolute error is 0.12, and the obtained correlation coefficient value RI for the linear dependencies between experimental and calculated partitions coefficients is 0.977.Keywords: Experimental logP, theoretical partition coefficient, ferrocene derivatives,lipophilicity, QSAR
Details
| Original language | English |
|---|---|
| Journal | Journal of Fundamental and Applied Sciences |
| Volume | 8 |
| Issue number | 3 |
| Pages | 1182 |
| Publisher | University of El Oued |
| ISSN | 1112-9867 · 2588-1914 |
| DOI | 10.4314/jfas.v8i3. |
| Publication status | Published — 22 March 2018 |
Keywords
Fingerprint
- Computational Drug Discovery Methods
- Advanced Chemical Physics Studies
- Ferrocene Chemistry and Applications
- octanol-water partition coefficient
- ferrocene derivatives
- lipophilicity
- QSAR
- logP prediction
- substituent effects
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
- Organic Chemistry
- Computer Science
- Physics and Astronomy
- Chemistry