Chemical analysis tools in ChemStudio
Overview
ChemStudio includes a set of built-in analysis tools that help you understand a molecule beyond just drawing its structure. From predicting pharmacokinetic behavior to estimating NMR shifts and exploring structural similarity, these tools support early research, validation and decision making.
ADME Report
The ADME Report predicts how a molecule may behave in the body by estimating its absorption, distribution, metabolism, and excretion properties from the chemical structure.
These insights help you quickly assess drug-likeness, bioavailability, and possible pharmacokinetic concerns during the early stages of design.
These insights help you quickly assess drug-likeness, bioavailability, and possible pharmacokinetic concerns during the early stages of design.
How to generate an ADME report
- Go to Tools and choose ADME Report.
- Enter a valid SMILES string for the molecule.
- Click Show Information.
- ChemStudio analyzes the structure and displays the predicted pharmacokinetic profile.
NMR Shift Prediction
ChemStudio can estimate expected NMR signals for the molecule drawn in the editor.
These predictions help with structure interpretation, verification, and comparison with experimental spectra during or after synthesis.
These predictions help with structure interpretation, verification, and comparison with experimental spectra during or after synthesis.
Note: NMR prediction tools are available only when a molecule is present and selected in the ChemStudio editor.If no structure is drawn or selected, the NMR options in Tools remain disabled.
¹H NMR Shift
The ¹H NMR Shift tool predicts proton chemical shifts for the selected molecule. You can also choose the solvent environment, since solvent conditions influence the observed shift values.
How to generate a ¹H NMR prediction
- Draw or import a molecule in the editor.
- Select the molecule or structure.
- Go to Tools > ¹H NMR Shift.
- Choose the required solvent.
- View the predicted assignments and spectrum, or use Print to save the result.
The output includes proton assignments and a spectrum plotted in ppm relative to TMS.
¹³C NMR Shift
The ¹³C NMR Shift tool predicts carbon-13 chemical shifts for the selected structure.
This helps confirm the carbon framework and supports analytical reporting.
This helps confirm the carbon framework and supports analytical reporting.
How to generate a ¹³C NMR prediction
- Draw or import a molecule in the editor.
- Select the molecule or structure.
- Go to Tools > ¹³C NMR Shift.
- Select the appropriate solvent.
- Review the predicted carbon assignments and spectrum, or print the result if needed.
The generated spectrum displays chemical shift positions in ppm referenced to TMS, allowing comparison with experimental data.
Structure search
ChemStudio lets you quickly explore public chemical databases, research papers, and patents related to your molecule. These search tools help you understand whether a structure already exists, how similar compounds behave, and what research has been published around it.
PubChem Search
The PubChem Search feature allows you to look for related compounds in the PubChem database using the selected structure.
What are the supported search types
- Similarity – Finds molecules that are structurally similar to the selected compound.
- Substructure – Finds molecules that contain the selected structure as a part of a larger molecule.
- Superstructure – Finds molecules where the selected structure is part of a smaller fragment within them.
How to perform a PubChem search
- Go to Find Similar Molecule > PubChem.
- Enter the SMILES string.
- Choose the search type.
- Click Search to open the results in PubChem.
This helps you compare known compounds, identifiers, and available chemical data.
Google Patent/Scholar Search
ChemStudio also provides quick access to research literature and patent databases related to the selected structure. You can search using Google Scholar or Google Patents.
How to perform a literature or patent search
- Go to Find Similar Molecule > Google Scholar/Patents.
- Enter the SMILES string.
- Choose the search type and select Scholar or Patents.
- Click Search to open the results in a new browser tab.
Synthesis and retrosynthesis
Synthesis
In ChemStudio, the Synthesis tool is used to break down a selected structure into simpler components.
How to generate a synthesis breakdown
- Draw or import a molecule in the editor.
- Go to Reactions > Synthesis.
- View the generated structural fragments or breakdown pathway.
Retrosynthesis
Retrosynthesis helps you explore simpler precursor-like structures that could conceptually lead to the selected molecule.
How to run retrosynthesis in ChemStudio
- Draw or import the target molecule.
- Go to Reactions > Retrosynthesis.
- Review the suggested precursor structures or pathways.
Stoichiometry Table
Translate a reaction scheme into measurable laboratory quantities by calculating relationships between reactants and products, to estimate masses, moles, volumes, and expected yield before performing an experiment.
How to open the stoichiometry table
- Select the reaction in the ChemStudio editor.
- Go to Reactions > Stoichiometry Table.
- Review or edit the calculated values.
Molecular Information
Quickly view key molecular properties directly from the drawing canvas.
- Simply right-click a selected molecule, you can access calculated information such as the name, chemical formula, and molecular weight without opening a separate analysis tool.
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