KSM Molecule Loader

Draw in JSME on the left, then review KSM identity and intake fields on the right.

Loading KSM structure in depict mode.

Phase 1 Workspace Guide Shown until analysis begins

Route Scouting

Explore retrosynthetic entry points, stoichiometric balances, yield tracking, and protecting group choices from the active KSM structure.

Supplier Readiness

Review sourcing, vendor trial logs, scale-up feasibility, CAS cross-checks, and controlled-substance screening in one scientist-facing panel.

Analytical Readiness

Centralize assay evidence, impurity carry-forward cues, chiral purity, moisture, thermal data, and target specification planning.

Regulatory Readiness

Document ICH Q11 KSM justification, carry-over reasoning, critical parameter hypotheses, and filing-support notes.

Analyze or Predict

Click Analyze KSM or Run Prediction to open the ChemrytSC-style tabbed result workspace for the current structure.

Route readiness Ready for retrosynthetic review

Vendor readiness Supplier screening workspace ready

Regulatory readiness ICH Q11 drafting workspace ready

Structure Identity

Active KSM intake

Structure ID: KSM-0001
Name: 4-Hydroxybenzoic acid
SMILES: O=C(O)c1ccc(O)cc1
3D context: Available in the left-side viewer for conformer review.
Phase 1 scope: Route scouting, sourcing, analytics, regulatory, sustainability, integrations, and DoE.

Phase 1 Readiness

Scientist-first summary

Route dossierReady to reviewEntry-point planning enabled

Vendor dossierScreening readySupplier notes workspace active

Analytical dossierEvidence readyImpurity and assay logs enabled

Regulatory dossierDraft readyICH Q11 and risk workspace active

Structure checks pending

JSME will check valence, charge, stereochemistry, and tautomer-sensitive groups.

Reactive Site OverlayProcess impurity & degradant hypotheses

Heat map

Generate an impurity fate map in Predictions to identify candidate reactive sites.

RDKit reactive-site depiction will appear after fate mapping.

DMF Supplier Lookup

Substance Name / Keyword

Search the 37k-row FDA DMF holder database by substance name or keyword.

Click Analyze KSM or Run Prediction on the loader to score the active KSM structure.

Route Scouting & Synthetic Design

RSC

Target API Name Target API SMILES KSM Role Maximum Routes

REQ-RSC-001 Status

Implemented

This route modeler uses the active KSM structure as the starting material anchor, then generates multiple API-facing retrosynthetic entry paths for scientist review.

Each pathway highlights a route hypothesis, key transform sequence, KSM entry justification, and a bench-priority score so chemists can compare options quickly.

Retrosynthetic Pathway Explorer

Status pending

Analyze KSM or click Generate Retrosynthetic Paths to produce multiple KSM-to-API route options.

Vendor Screening Workspace

VND 001-006

Catalog Search Target Lot Size Vendor CAS IUPAC Name

Sample Evaluation Log

Trial intake

Purity % Reactivity Score /10 Supplier Route Transparency Notes

Run vendor screening to populate pricing, scale-up feasibility, CAS/IUPAC cross-check, and sanctions review.

Analytical Assay & Purity

ANA 001-005

1H NMR % area HPLC Assay % LC-MS Purity % GC-MS Volatiles % ee % major ee % minor LOD % KF % Melting Point C DSC Onset C TGA Loss %

Impurity Fate & Spec Playground

ANA 002 / 006

Impurity Carry-Forward Notes Proposed Assay Spec % Proposed Water Spec %

Run analytical assessment to generate ee, moisture, thermal, and draft-spec interpretation.

Regulatory Science Workspace

REG 001-006

Distance from API (steps) Incoming Impurity ppm Calculated Purge Factor Threshold ppm CPP Hypotheses Filing Cross-Reference

Automated ICH M7 Purge Calculator

Structure and process fate

Assign evidence-based purge scores for each mechanism. The combined factor is calculated as 10^{Σ score}.

Volatility Solubility / Extraction Reactivity Chromatography / Isolation

Combined log purge2.00Calculated factor100×

KSM Designation Justification

ICH Q11 evidence checklist

Open-market availabilityCommercially available from multiple independent vendors. Defined purificationA well-defined purification step follows synthesis or supplier manufacture. Structural complexityThe molecule contributes sufficient committed structural complexity. Impurity control demonstratedSpecifications and downstream purge control the relevant impurity profile. Identity characterizedIdentity, assay, and impurity methods are suitable for routine release.

Regulatory Justification Paragraph

Q11 & Risk Readout

Compliance framing

Run regulatory review to generate KSM justification, purge-risk, CPP focus, structural alert, and tech-transfer summary.

Predicted vs. Experimental Purge Log

Functional-group evidence

Functional group / fate	Predicted log purge	Evidence
Volatile alkyl halide	1.8	Distillation / concentration
Ionizable amine	1.2	pH-controlled extraction
Reactive epoxide	2.0	Hydrolysis / nucleophile quench
Neutral aromatic impurity	0.7	Crystallization

Reference values are planning priors. Replace them with route- and matrix-specific experimental purge studies for filing decisions.

Dynamic Mass Balance & Carry-Over Simulator

Live residual preview

Incoming impurity 1500 ppm Purge factor 100×

Predicted residual15.00 ppm

Acceptance threshold30.00 ppm

PASS

Green Chemistry Estimators

SUS 001-005

Total Reactant Mass g Product Mass g Waste Mass g Solvent Guide Hazardous Reagent Catalyst Recovery %

Green Route Readout

Bench-to-process

Run sustainability review to generate atom economy, E-factor, safer reagent recommendations, solvent ranking, and catalyst recovery interpretation.

Dynamic What-If Mass Balance

Instant scale projection

Target product mass 114.0 g

Required reactants142.0 g

Projected waste28.0 g

Scale multiplier1.00×

Smart Alternative Recommender

Client-side reagent guide

Interactive Solvent Greenness Matrix

GSK / Sanofi-informed screening guide

Planning aid only. Apply the current approved company solvent guide and route-specific EHS assessment before process selection.

Integration & Architecture Hooks

INT 001-005

Batch File Name Analytical Parser API Bridge Mode Search Mode Search Query

Informatics Preview

Service hooks

Run integration preview to generate import, parser, API bridge, cloud hook, and structural search readiness notes.

Design of Experiments Builder

DoE 001-007

Temperature Levels Time Levels Equiv Levels Observed Yield % Observed Impurity % Model Prediction %

Process Space Output

Optimization

Run the DoE builder to generate a factorial matrix, response cue, predictive overlay, robustness score, and operating-window summary.