Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
데플라자코르트
데플라자코르트 · Deflazacor · oxaz · deflan · Cortax · l-5458 · calcort · azacort
식별자 및 물리적 특성
| CAS No. | 14484-47-0 |
|---|---|
| 분자식 | C25H31NO6 |
| 평균 분자량 | 441.5 g/mol |
| 단동위원소 질량 | 441.21513771 g/mol |
| SMILES | CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C |
| InChIKey | FBHSPRKOSMHSIF-GRMWVWQJSA-N |
| PubChem CID | 189821 |
| ChEMBL | CHEMBL1201891 |
| ChEBI | CHEBI:135720 |
| EC No. | 238-483-7 |
| DTXSID | DTXSID9020378 |
| 현지명 | 데플라자코르트 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 102 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 32 |
| 형식 전하 | 0 |
| 복잡도 | 996 |
| 의약품 | Pharmaceuticals -> SteroidsPharmaceuticals -> Listed in ZINC15 |
| Human Drugs | Breast FeedingLactationCorticosteroids, SystemicGlucocorticoidsAnti-Inflammatory AgentsFDA approved drugs -> Active ingredient |
| 녹는점 | >215 C255-256.5°C |
| Dissociation Constants | 5.52 |
| Collision Cross Section | 204.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9020378] |
| 끓는 점 | 595.4±50.0 °C(Predicted) |
| 밀도 | 1.41 |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO: ≥20mg/mL |
| pKa(산도 계수) | 14.30±0.70(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 황갈색까지 |
| Merck | 14,2862 |
| InChIKey | FBHSPRKOSMHSIF-UBRVQRTASA-N |
| SMILES | C12(C(COC(C)=O)=O)[C@]3(C)C(C4C([C@H](C3)O)[C@]3(C)C(=CC(C=C3)=O)CC4)CC1OC(C)=N2 |
화학적 성질
Off-White to Pale Yellow Solid
안전 및 규제
| GHS 분류 | DangerH360 (77.4%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 31 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Repr. 1A (77.4%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)DeflazacortvNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| EPA Human Health Benchmarks for Pharmaceuticals | Deflazacort1.77.1The recommended oral dosage of deflazacort is approximately 0.9 mg/kg/day once daily. (LDD calculated assuming 80 kg adult.)Data used to generate the benchmarks include the following: Lowest Daily Dose (LDD): 72 mg/day, Lowest Therapeutic Dose (LTD): 0.9 mg/kg-day, and Screening Dose: 0.0003 mg/kg-day.6-Oct-21 |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | TU4157050 |
| 독성 | LD50 orally in mice: 5200 mg/kg (Schiatti) |
| 관세 코드 | 29349990 |
| 안전 문구(S) | 24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Deflazacort is an antiinflammatory treatment of rheumatoid arthritis. Its antirheumatic potency i s similar to that of prednisone, while its hyperglycernic and calcium depleting effects are reportedly less.
용도
Deflazacort-d3, is the labeled analogue of Deflazacort (D228975), a systemic corticosteroid, and a derivative of prednisolone. Used for rheumatoid arthritis and lupus.