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ADME-Toxpredictions of 3-benzimidazol-1-yl-1-(4-phenyl piperazine -1-yl) propan-1-one and their derivatives

Author Affiliations

  • 1S.N.Vanita Pharmacy Mahavidyalaya, Tarnaka, Hyderabad-500007, Telangana, India
  • 2S.N.Vanita Pharmacy Mahavidyalaya, Tarnaka, Hyderabad-500007, Telangana, India
  • 3Faculty of Pharmacy, Osmania University, Hyderabad- 500007 Telangana, India
  • 4Department of Chemical Engineering, Dire Dawa Institute of Technology,, Dire Dawa University, Ethiopia

Res.J.chem.sci., Volume 11, Issue (1), Pages 1-9, February,18 (2021)


A novel approach introduces early, parallel evaluation of efficacy and biopharmaceutical Properties of drug candidates. Knowledge regarding pharmacokinetics, toxicity would be helpful for producing an effective drug so in early stage of drug development ADMET properties are to be considered. Toxicity determinations of chemicals are essential to recognise deleterious effects on humans, animals, plants, or the environment. Insilco models are used for prediction of ADMET properties for reduction of time, costs and animal experiments. The objective of this study was to obtain drug likeness and low toxicity of 3-benzimidazol-1-yl-1-(4-phenylpiperazine -1-yl) propan-1-one. The 2D structures were generated using the chemdraw application. The Swiss ADME, PkCSM, Lazar and Protox applications were used to predict pharmacokinetics, toxicity properties, and end point carcinogenicity. Compounds are adept to break through the BBB except compound B to affect the CNS and they are predicted for the enzymes of the cytochrome P450. They are predicted to be substrates for the P-gp protein and showing good oral bioavailability. The investigated compounds reveal that carcinogenic potential and hepatotoxicity.


  1. J. Wang and L. Urban (2004)., The impact of early ADME profiling on drug discovery and development strategy., Drug Discovery World Fall, 73-86.
  2. Raies, A. B., & Bajic, V. B. (2016)., In silico toxicology: computational methods for the prediction of chemical toxicity., Wiley Interdisciplinary Reviews: Computational Molecular Science, 6(2), 147-172.
  3. Ntie-Kang, F., Lifongo, L. L., Mbah, J. A., Owono, L. C. O., Megnassan, E., Mbaze, L. M. A., ... & Efange, S. M. (2013)., In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo basin., In silico pharmacology, 1(1), 1-11.
  4. Dong, J., Wang, N. N., Yao, Z. J., Zhang, L., Cheng, Y., Ouyang, D., ... & Cao, D.S. (2018)., ADMET lab: A platform for systematic ADMET evaluation based on a comprehensively collected ADMET database., Journal of cheminformatics, 10(1), 1-11.
  5. Daina, A., Michielin, O., & Zoete, V. (2017)., Swiss ADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules., Scientific reports, 7(1), 1-13.
  6. Daina, A., & Zoete, V. (2016)., A boiled‐egg to predict gastrointestinal absorption and brain penetration of small molecules., Chem Med Chem, 11(11), 1117. [10.1002/cmdc.201600182].
  7. Banerjee, P., Eckert, A. O., Schrey, A. K., & Preissner, R. (2018)., ProTox-II: a web server for the prediction of toxicity of chemicals., Nucleic acids research, 46(W1), W257-W263.
  8. Roman, G., Manciulea, I., & Dumitrescu, L. (2004)., Synthesis of new 1-(2-benzimidazolyl)-2-propen-1-ones., Indian Journal of Heterocyclic Chemistry, 13(3), 269-270.
  9. S. Anuradha Bai. V. Aparna, A. Ravindernath and K. S. K. Rao Patnaik (2012)., Molecular properties Prediction, Synthesis and Docking studies of 3-benzimidazol -1-yl-1- (4- phenyl piperazine-1-yl) propan-1-one and their Derivatives., Journal of Pharmacy and chemistry, 6(4), 33-40.
  10. Pires, D. E., Blundell, T. L., & Ascher, D. B. (2015)., pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures., Journal of medicinal chemistry, 58(9), 4066-4072.
  11. Supandi, Y., & Merdekawati, F. (2018)., In silico study of pyrazolylaminoquinazoline toxicity by lazar, protox, and admet predictor., Journal of Applied Pharmaceutical Science, 8(09), 119-129.
  12. Isvoran, A. Aurel Ciorsac and V. Ostafe (2017)., ADME-Tox profiling of some low molecular weight water soluble chitosan derivatives., ADMET & DMPK, 5(3), 192-200.
  13. Raies A.B. and Bajic V.B. (2016)., In silico toxicology: computational methods for prediction of chemical toxicity., Wiley Interdisciplinary Review Computational Molecular Sciences, 6, 147-172.
  14. Bakht, M. A., Yar, M. S., Abdel-Hamid, S. G., Al Qasoumi, S. I., & Samad, A. (2010)., Molecular properties prediction, synthesis and antimicrobial activity of some newer oxadiazole derivatives., European Journal of Medicinal Chemistry, 45(12), 5862-5869.