식별자 및 물리적 특성
| CAS No. | 107133-36-8 |
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| 분자식 | C23H43N3O5 |
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| 평균 분자량 | 441.6 g/mol |
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| 단동위원소 질량 | 441.32027148 g/mol |
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| SMILES | CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC |
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| InChIKey | IYNMDWMQHSMDDE-MHXJNQAMSA-N |
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| PubChem CID | 441313 |
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| ChEMBL | CHEMBL1200343 |
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| ChEBI | CHEBI:8025 |
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| EC No. | 600-798-6 |
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| DTXSID | DTXSID1044198 |
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화학 및 물리적 성질
| 극성 표면적 | 122 |
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| 수소 결합 공여자 수 | 3 |
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| 수소 결합 수용자 수 | 7 |
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| 회전 가능 결합 수 | 9 |
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| 무거운 원자 수 | 31 |
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| 형식 전하 | 0 |
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| 복잡도 | 549 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 188.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.4% (1 of 71) of reports.WarningH302 (88.7%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (88.7%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Perindopril erbumineAmbiguous-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
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