基本情報
- 標準SMILES
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C- InChIKey
IMONTRJLAWHYGT-ZCPXKWAGSA-N- 分子式
- C22H28O3
- 平均分子量
- 340.5 g/mol
- 単同位体質量
- 340.20384476
概要
Norethisterone Acetate (Norethindrone Acetate) can cause developmental toxicity according to state or federal government labeling requirements.
名称と識別子
- 優先名称
- Norethisterone Acetate
- IUPAC
- [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- 現地名
- 酢酸ノルエチステロン
- 英語名
- 19-Norethindrone acetate
- 分子式
- C22H28O3
- 分子量
- 340.46
名称と別名
名称をさらに表示
データベース識別子
- CAS
51-98-9- PubChem CID
- 5832
- DTXSID
DTXSID4023381- ChEMBL
CHEMBL1201146- ChEBI
CHEBI:7628- UNII
- 9S44LIC7OJ
- EC Number
- 200-132-0
- Nikkaji
- J1.910K
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 43.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 695
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Pharmaceuticals
物理化学的性質
- 融点
- 161 · 161-162°
- 沸点
- 416.25 °C · 416.25°C (rough estimate)
- 比重(密度)
- 1.1236 · 1.1236 (rough estimate)
- 屈折率
- -34 ° · -34 ° (C=1, Dioxane)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 水にほとんど溶けず、塩化メチレンに溶けやすく、アルコールに溶ける。
- 外見
- Solid
- 色
- 2 CO/ヘキサンからの結晶 · Me2CO/ヘキサンからの結晶
- 水溶解度
- 3.162 mg/L · 3.162mg/L(10℃)
- Merck
- 14 · 14,6697
- 主な用途
- 医薬品低分子化合物
- InChI
- InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3
- InChIKey
- IMONTRJLAWHYGT-ZCPXKWAGSA-N
- SMILES
- C[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(C#C)OC(=O)C |&1:1,4,6,16,18,22,r|
- CAS データベース
- 51 · 51-98-9(CAS DataBase Reference)
- NISTの化学物質情報
- Norethindrone acetate(51-98-9)
化学的性質
化学的特性White Solid
安全と法規制
GHS分類
GHS Classification
Danger
H302 (16.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P263, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
毒性情報
Treatment
The treatment of choice for S. aureus infection is penicillin, but in most countries, penicillin-resistance is extremely common and first-line therapy is most commonly a penicillinase-resistant penicillin (for example, oxacillin or flucloxacillin). Combination therapy with gentamicin may be used to treat serious infections like endocarditis, but its use is controversial because of the high risk of damage to the kidneys. The duration of treatment depends on the site of infection and on severity. (L1773)
Toxicity Summary
The action of enterotoxins leads to increased chloride ion permeability of the apical membrane of intestinal mucosal cells. These membrane pores are activated by either increased cAMP or by increased calcium ion concentration intracellularly. The pore formation has a direct effect on the osmolarity of the luminal contents of the intestines. Increased chloride permeability leads to leakage into the lumen followed by sodium and water movement. This leads to a secretory diarrhea within a few hours of ingesting enterotoxin. (L1780)
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Norethindrone acetate
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
安全データ
- wgk
- 3
- rtecs
- RC8965000
- 毒性
- dlt-mus-orl 1120 mg/kg/4W MUREAV 26,535,74
- hs_code
- 29372390
- risk_code
- 40-48
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Carc. 2Lact.Repr. 1A
- ストレージクラス
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
化学と産業
薬理情報
Metabolism/Metabolites
Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases.
FDA Pharmacological Classification
NORETHINDRONE ACETATE
Progesterone Congeners [CS]; Progestin [EPC]
MeSH Pharmacological Classification
Chemical substances or agents with contraceptive activity in females. Use for female contraceptive agents in general or for which there is no specific heading.
Contraceptive agents that act on the ENDOCRINE SYSTEM.
用途と製造
応用分野
使用Progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.
一般的な説明Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
上流・下流製品情報
上流原料
サプライヤー50 社
補足説明
定義ChEBI: A 3-oxo Delta4-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester.
関連反応
関連ノート
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