Impurity & Nitrosamine Risk Pack: sample screens
Degradants, structural alerts and nitrosamine (NDSRI) formation potential, from the structure alone.
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Tofacitinib: nitrosamine formation-potential index 0/100 (no nitrosation site found), 1 structural alerts, 4 predicted degradants
Impurity & Nitrosamine Risk screen of Tofacitinib (structure from PubChem CID 9926791). The engine finds 0 nitrosation site(s). Structural alerts: 1. Predicted degradants under stress conditions: 4, 2 introducing a new liability. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Rizatriptan: nitrosamine formation-potential index 45/100 (moderate), 1 structural alerts, 1 predicted degradants
Impurity & Nitrosamine Risk screen of Rizatriptan (structure from PubChem CID 5078). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-desmethyl-rizatriptan. Structural alerts: 1. Predicted degradants under stress conditions: 1, 1 introducing a new liability. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Diclofenac: nitrosamine formation-potential index 40/100 (moderate), 2 structural alerts, 0 predicted degradants
Impurity & Nitrosamine Risk screen of Diclofenac (structure from PubChem CID 3033). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-diclofenac. Structural alerts: 2. Predicted degradants under stress conditions: 0. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Hydrochlorothiazide: nitrosamine formation-potential index 55/100 (moderate), 2 structural alerts, 4 predicted degradants
Impurity & Nitrosamine Risk screen of Hydrochlorothiazide (structure from PubChem CID 3639). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-hydrochlorothiazide. Structural alerts: 2. Predicted degradants under stress conditions: 4. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Diltiazem: nitrosamine formation-potential index 45/100 (moderate), 5 structural alerts, 7 predicted degradants
Impurity & Nitrosamine Risk screen of Diltiazem (structure from PubChem CID 39186). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-desmethyl-diltiazem. Structural alerts: 5. Predicted degradants under stress conditions: 7, 3 introducing a new liability. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Linagliptin: nitrosamine formation-potential index 0/100 (no nitrosation site found), 0 structural alerts, 0 predicted degradants
Impurity & Nitrosamine Risk screen of Linagliptin (structure from PubChem CID 10096344). The engine finds 0 nitrosation site(s). Structural alerts: 0. Predicted degradants under stress conditions: 0. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Ramipril: nitrosamine formation-potential index 45/100 (moderate), 4 structural alerts, 4 predicted degradants
Impurity & Nitrosamine Risk screen of Ramipril (structure from PubChem CID 5362129). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-ramipril. Structural alerts: 4. Predicted degradants under stress conditions: 4. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Candesartan: nitrosamine formation-potential index 0/100 (no nitrosation site found), 1 structural alerts, 0 predicted degradants
Impurity & Nitrosamine Risk screen of Candesartan (structure from PubChem CID 2541). The engine finds 0 nitrosation site(s). Structural alerts: 1. Predicted degradants under stress conditions: 0. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Nifedipine: nitrosamine formation-potential index 55/100 (moderate), 5 structural alerts, 3 predicted degradants
Impurity & Nitrosamine Risk screen of Nifedipine (structure from PubChem CID 4485). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-nifedipine. Structural alerts: 5. Predicted degradants under stress conditions: 3, 1 introducing a new liability. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Risperidone: nitrosamine formation-potential index 0/100 (no nitrosation site found), 0 structural alerts, 0 predicted degradants
Impurity & Nitrosamine Risk screen of Risperidone (structure from PubChem CID 5073). The engine finds 0 nitrosation site(s). Structural alerts: 0. Predicted degradants under stress conditions: 0. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Losartan: nitrosamine formation-potential index 0/100 (no nitrosation site found), 0 structural alerts, 0 predicted degradants
Impurity & Nitrosamine Risk screen of Losartan (structure from PubChem CID 3961). The engine finds 0 nitrosation site(s). Structural alerts: 0. Predicted degradants under stress conditions: 0. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Clomipramine: nitrosamine formation-potential index 50/100 (moderate), 1 structural alerts, 1 predicted degradants
Impurity & Nitrosamine Risk screen of Clomipramine (structure from PubChem CID 2801). The engine finds 1 nitrosation site(s) and predicts these N-nitroso structures: N-nitroso-desmethyl-clomipramine. Structural alerts: 1. Predicted degradants under stress conditions: 1, 1 introducing a new liability. Computational screen of the public structure. Not a regulatory determination, not a finding about any manufacturer's product, no acceptable intakes or CPCA categories assigned.
Frequently asked
What are these?
Automated screens of public drug structures (from PubChem) by our impurity engine. They show what the engine reports; they are not regulatory determinations or statements about any manufacturer's product.
Can I run my own molecule?
Yes. The first structure is free from the Impurity & Nitrosamine Risk Pack page; paid packs are reviewed by a chemist.