CAS Drug Intelligence
For ligands that are approved, investigational, or discontinued drugs, CAS Drug Intelligence displays regulatory status, clinical phase, indications, targets, originator, and approval year—with links to drugs related via the active ingredient (e.g., salt forms).
Click a disease/indication or target/ligand name to view the respective detail page.
Create Predictive Result Set
Click the Predictive Analytics button to generate a result set with predicted ligand/target interactions (pActivity values).
In the Predictive Analytics window, you may edit the autogenerated set name and select a color to aid in organizing result sets. Under Panel, you may select an option other than the default.
In the Run analysis now? window, click the Yes, run now button.
The predictive result set will begin generating. To view its status, click the clock icon in the header bar, and then click the Predictive Analytics tab.
You will see the result set with name and color you selected in "Calculating" status. You may click the name to view result page in while calculating.
When the status is Complete, click the name to view the full predictive result set.
View in CAS SciFinder
Click the book icon to view reference results that have indexed the CAS Registry Number (appears in the results' Substances section).
Click the flask icon to view reaction results for the CAS Registry Number.
Click the Retrosynthesis button to open the Retrosynthesis Plan Options page.
View Knowledge Graph
Clicking the Knowledge Graph button displays a popup window where you can select a parameter, operator (less than/greater than, and enter a value for the data visualization.
Clicking the Search button display the Life Sciences Knowledge Graph results page in a new tab.
View Ligand Properties
Click the following tabs to view available ligand properties:
Pharmacology
The Pharmacology tab has the same pharmacological information displayed for ligands in CAS BioFinder.
ADME
The ADME tab displays the following values plus listing supporting parameters:
- Partition Coefficient (logP)
- Solubility (logS)
- Blood-Brain Barrier Permeability (logBB)
- Permeability Glycoprotein (Pgp)
- Polar Surface Area (PSA) (Ų)
- Plasma Protein Binding (PPB)
Clicking a View link in the Assay column displays assay data, including associated diseases in a popup window.
Click a link in the Source column to view the detail page for the source reference in CAS SciFinder.
Toxicology
The Toxicology tab displays toxicity-related parameter data.
Proteins
The Proteins tab displays the same information as protein results in CAS BioFinder.
Diseases
The Diseases tab displays the same information as disease results in CAS BioFinder.
Some Disease tabs will also have an Adverse Events toggle that displays discover main adverse events associated with the drug/ligand.
Chemical Space
The Chemical Space tab displays a scatterplot with the detail ligand represented by a black dot; similar ligands are shown as orange dots.
You may change the values of each axis by selecting one from a dropdown menu.
Clicking a dot displays a popup with the ligand's plot values; clicking the CAS Registry Number opens additional information in popup window.
Click the Zoom icon, and then click-and-drag to select the area you'd like to enlarge.
Click the 2D toggle to display a three-dimensional view.
Click the eye icon to display the current detail ligand.
Metabolites
Metabolites for the ligand display along with a confidence score that may be viewed by hovering your cursor over an oval.
Clicking a structure image shows the metabolic transformation with the added or removed functional groups highlighted.
Similar Ligands
Similar ligands display with a confidence score. Clicking a CAS Registry Number opens the ligand's detail page in a new tab; clicking a structure image displays ligand information in a popup window.
View Related Data
Click a ligand detail's structure image to open the ligand window, where you can open the structure in CAS Draw, view the ligand detail, and view related data in CAS SciFinder.
Open Structure in CAS Draw
Click the Edit Structure button to open the structure in CAS Draw, where you edit the structure and start a new ligands or scaffolds search.
View in CAS SciFinder
Clicking the following options will open the relevant data from CAS SciFinder in a new tab:
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Get Reactions: Reaction results for the CAS Registry Number.
- Synthesize: Reaction results for the query "synthesis of [CAS Registry Number]"
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Get Retrosynthesis: Opens the Retrosynthesis Plan Options page.
- Get References: Reference results that have indexed the CAS Registry Number (appears in the results' Substances section).
- Get Suppliers: Supplier results for vendors offering the CAS Registry Number substance.
View Ligand Detail
Click the CAS Registry Number or Get Ligand Details to view the ligand detail page.
View Scaffold and SciFinder Data
View Associated Scaffold
Selecting View Associated Scaffold displays the scaffold details page for the ligand in a new tab. Note: This option is inactive if the ligand does not have a scaffold.
View in CAS SciFinder
Selecting View in CAS SciFinder displays the CAS Registry Number's SciFinder substance detail page in a new tab.