Available Tools for Prediction of Potential Degradation Products from Nitrosation Reactions

[dineli.ranathunga]

Hi Naiffer and everyone in the community,

I’m looking to learn little bit more about existing tools or approaches that can be used to predict potential degradation products arising from nitrosation reactions for a given drug substance.

Additionally, does anyone know of any databases or resources that include chemical reactions involving nitrosamine products that are accessible to users?

I’d really appreciate any insights, references, or experiences you’re willing to share. Thank you in advance!

[andrew003]

Zeneth

Identify and assess degradants
Using its comprehensive knowledge of degradation pathways, Zeneth can swiftly provide predictions for likely degradation products of drug compounds. In addition, drug-excipient interactions can be assessed to understand potential stability issues in the final formulated product.

[elenipoliti]

@dineli.ranathunga

I’m looking to learn little bit more about existing tools or approaches that can be used to predict potential degradation products arising from nitrosation reactions for a given

Yes. i would also recommend Zeneth and -in general- support from Lhasa.

However I am also aware of a tool offered by Toxminds.

[Yosukemino]

QSAR Flex has the capability to evaluate nitrosating potential.

New publication on "Nitrosation" from MultiCASE

I’m thrilled to announce our latest ‘open access’ publication on predicting the extent of compound nitrosation, leading to the formation of nitrosamines and NDSRIs. This research showcases the development and application of both statistical and expert rule-based prediction systems, along with a novel technique I’m calling “reaction-based read-across.” https://doi.org/10.1021/acs.chemrestox.4c00435

[dineli.ranathunga]

Thanks so much everyone. I will check these all out.