Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative

Mehmet Hanifi Kebiroglu; Mücahit Yılmaz

doi:10.54565/jphcfum.1832379

Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative

Abstract

6-Amino-5-nitro-1,3-dimethyluracil (ANDMU) is a nitrogen- and oxygen-rich heterocyclic compound structurally analogous to uracil derivatives. Although such substituted pyrimidinone frameworks exhibit diverse physicochemical and biological behaviors, their computational characterization remains limited. In this study, a comprehensive descriptor-based profiling of ANDMU was performed to elucidate its constitutional, topological, electro-topological, and physicochemical features. The molecule exhibits a heteroatom-dense architecture with a high Sanderson electronegativity (Se= 23.48; PaDEL-normalized carbon-scaled value) and pronounced electrotopological variation (Ss=48.67), reflecting strong intramolecular electronic polarization. Toxicity estimates obtained using the U.S. EPA Toxicity Estimation Software Tool (T.E.S.T.) indicate a fathead minnow LC50 value consistent with moderate aquatic toxicity and a bioconcentration factor (log10 BCF) indicative of low bioaccumulation. Additional physicochemical predictions such as density (1.30 g/cm³) and vapor pressure (log10 mmHg = -0.85) support a low-volatility profile. StopTox consensus classifiers suggest moderate acute oral toxicity, a high likelihood of eye irritation (80% confidence), and low inhalation and dermal toxicity. Applicability domain assessments confirm that most predictions lie within reliable chemical space. This study provides the first integrated computational evaluation of ANDMU, offering quantitative insights into its structural organization and potential toxicological behavior.

Keywords

References

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Details

Primary Language

English

Subjects

Atomic, Molecular and Optical Physics (Other)

Journal Section

Research Article

Authors

Mehmet Hanifi Kebiroglu ^*
0000-0002-6764-3364
Türkiye

Mücahit Yılmaz
0000-0003-0048-2233
Türkiye

Publication Date

June 29, 2026

Submission Date

November 29, 2025

Acceptance Date

June 18, 2026

Published in Issue

Year 2026 Volume: 9 Number: 1

DOI

https://doi.org/10.54565/jphcfum.1832379

IZ

https://izlik.org/JA46FU63GT

Cite

RIS / Bibtex

APA

Kebiroglu, M. H., & Yılmaz, M. (2026). Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative. Journal of Physical Chemistry and Functional Materials, 9(1), 31-38. https://doi.org/10.54565/jphcfum.1832379

AMA

1.Kebiroglu MH, Yılmaz M. Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative. Journal of Physical Chemistry and Functional Materials. 2026;9(1):31-38. doi:10.54565/jphcfum.1832379

Chicago

Kebiroglu, Mehmet Hanifi, and Mücahit Yılmaz. 2026. “Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative”. Journal of Physical Chemistry and Functional Materials 9 (1): 31-38. https://doi.org/10.54565/jphcfum.1832379.

EndNote

Kebiroglu MH, Yılmaz M (June 1, 2026) Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative. Journal of Physical Chemistry and Functional Materials 9 1 31–38.

IEEE

[1]M. H. Kebiroglu and M. Yılmaz, “Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative”, Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, pp. 31–38, June 2026, doi: 10.54565/jphcfum.1832379.

ISNAD

Kebiroglu, Mehmet Hanifi - Yılmaz, Mücahit. “Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative”. Journal of Physical Chemistry and Functional Materials 9/1 (June 1, 2026): 31-38. https://doi.org/10.54565/jphcfum.1832379.

JAMA

1.Kebiroglu MH, Yılmaz M. Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative. Journal of Physical Chemistry and Functional Materials. 2026;9:31–38.

MLA

Kebiroglu, Mehmet Hanifi, and Mücahit Yılmaz. “Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative”. Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, June 2026, pp. 31-38, doi:10.54565/jphcfum.1832379.

Vancouver

1.Mehmet Hanifi Kebiroglu, Mücahit Yılmaz. Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative. Journal of Physical Chemistry and Functional Materials. 2026 Jun. 1;9(1):31-8. doi:10.54565/jphcfum.1832379