Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.

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Narasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.

QDB archive DOI: 10.15152/QDB.149   DOWNLOAD

QsarDB content

Property logK: Hydrolytic rate constant as logK

Tab4.model3: Model for benzoglycolamide ester prodrugs

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining370.8240.124

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When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. QsarDB repository, QDB.149. 2015. https://doi.org/10.15152/QDB.149

  • Narasimhan, B.; Ansari, A. M.; Singh, N.; Mourya, V.; Dhakee, A. S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071. https://doi.org/10.1248/cpb.54.1067

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dc.date.accessioned2015-04-01T07:07:58Z
dc.date.available2015-04-01T07:07:58Z
dc.date.issued2015-04-01*
dc.identifier.urihttp://hdl.handle.net/10967/149
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.149
dc.description.abstractA method consisting of quantitative structure–activity relationship (QSAR) (MLR) was developed to predict the hydrolytic rate constant of 37 benzoglycolamide ester prodrugs. The regression method was used as a calibration model for calculating the hydrolytic rate constant and investigating their linear characteristics. The QSAR study indicated the importance of the descriptors charge on amide nitrogen (AN), lipophilic parameter (log P) and nucleophilic frontal density (NUFD) in contribution to the ester hydrolysis with the correlation coefficient value of 0.908 for the developed MLR model. The models were validated by leave one out (LOO) technique as well as by the calculation of statistical parameters for the developed MLR models.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleNarasimhan, B.; Ansari, A.M.; Singh, N.; Mourya, V.; Dhakee, A.S. A QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugs. Chem. Pharm. Bull. 2006, 54, 1067–1071.
qdb.property.endpoint1. Physical Chemical Properties 1.15. Hydrolysisen_US
qdb.descriptor.applicationDRAGON 5en_US
qdb.descriptor.applicationHyperChem 6.0en_US
qdb.prediction.applicationSPSS 10.05en_US
bibtex.entryarticleen_US
bibtex.entry.authorNarasimhan, B.
bibtex.entry.authorAnsari, A. M.
bibtex.entry.authorSingh, N.
bibtex.entry.authorMourya, V.
bibtex.entry.authorDhakee, A. S.
bibtex.entry.doi10.1248/cpb.54.1067en_US
bibtex.entry.journalChem. Pharm. Bull.en_US
bibtex.entry.number8en_US
bibtex.entry.pages1067–1071en_US
bibtex.entry.titleA QSAR Approach for the Prediction of Stability of Benzoglycolamide Ester Prodrugsen_US
bibtex.entry.volume54en_US
bibtex.entry.year2006
qdb.model.typeRegression model (regression)en_US


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