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    ADMET risk screen: solubility, absorption, BBB, hERG

    1

    Rule-based ESOL solubility, Egan oral absorption, BBB, hERG and tox-risk flags, each with a concrete med-chem fix.

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    ADMET risk screen: solubility, absorption, BBB, hERG

    ADMET risk screen: solubility, absorption, BBB, hERG

    Example session with this skill installed

    Screen these 4 drugs for ADMET liabilities: terfenadine, imatinib, diazepam, caffeine.

    • Read your context and instructions
    • Compiled the admet risk screen
    • Generated the data export

    Script summary

    Screened 4 compounds (0 invalid): 1 clean, 3 flagged. Poor solubility 2 · poor oral absorption 1 · hERG liability 2 · Pfizer 3/75 risk 2.

    idlogS (ESOL)solubilityoral abs.BBBhERGflags
    terfenadine-6.68very lowpoorunlikelyhighpoor solubility; poor oral absorption; hERG liability; Pfizer 3/75 tox risk
    imatinib-5.81lowgoodunlikelyhighpoor solubility; hERG liability
    diazepam-3.97moderategoodlikelylowPfizer 3/75 tox risk
    caffeine-0.87highgoodunlikelylownone

    Liabilities and one fix each

    terfenadine, hERG: a basic piperidine plus cLogP > 3.7 is the classic hERG pharmacophore. Terfenadine was withdrawn over QT prolongation, so the rule reproduces a known outcome. Fix: lower amine basicity or add an acidic group (its successor fexofenadine is a zwitterion).

    terfenadine / imatinib, solubility: reduce cLogP or add a solubilising group. Imatinib's N-methylpiperazine already serves that role; salt forms help further.

    diazepam, Pfizer 3/75: cLogP > 3 with TPSA < 75 is linked to higher in-vivo toxicity odds. Expected for a CNS drug where BBB penetration is the goal, so adding polarity would trade away brain exposure.

    Only caffeine is clean on every filter.

    These are heuristic prioritization filters (Delaney ESOL, Egan, BBB rules, basic-amine hERG flag, Pfizer 3/75, GSK 4/400), not measured or ML-predicted ADMET. Use them to decide what to send to assays.

    Full table: admet.csv

    admet.csv

    CSV · data export

    Generated

    Example file from a real run - the skill writes it into your workspace.

    Connects securely to your tools. The creator never sees your data.

    About this skill

    Screens SMILES or a compound CSV for developability liabilities using published, citable rules: Delaney ESOL, Egan egg, BBB rules, a basic-amine hERG flag, Pfizer 3/75 and GSK 4/400. Every flag comes with a suggested medicinal-chemistry fix.

    What it does

    • Solubility: Delaney ESOL logS, banded high / moderate / low / very low.
    • Oral absorption: Egan egg (TPSA <= 131.6 and cLogP <= 5.88).
    • BBB: TPSA < 90, MW < 450, HBD <= 3, 1 <= cLogP <= 4.
    • hERG: basic aliphatic amine plus cLogP > 3.7 (high) or > 2.5 (medium).
    • Tox / developability: Pfizer 3/75 and GSK 4/400.
    • Output: a full CSV plus a summary that leads with the flagged compounds.

    Why it's trustworthy

    Every descriptor comes from a bundled, self-tested RDKit script (scripts/admet.py --selftest); the model never estimates a property. The agent reports the flags and, for each one, a concrete structural fix.

    These are heuristic filters for prioritization, and the skill says so in its own output. They are not measured or ML-predicted ADMET.

    Requirements

    uv. RDKit installs automatically on first run. Accepts CSV, .smi/.txt or a single SMILES string. The compound-triage script is bundled, so triage and ADMET can be joined on id.

    How to use

    Skills on Agensi run inside your AI agent. Copy the prompt, paste it into your agent, and it connects to Agensi and installs this skill for you. If a payment is needed, your agent shows it to you first.

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    Verified clean 9 days ago

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    Python

    Listed9 days ago

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