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アトルバスタチンカルシウム三水和物

Atorvastatin hemicalcium trihydrate

HCID 656846
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
344423-98-9
標準SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].O.O.O.[Ca+2]
InChIKey
SHZPNDRIDUBNMH-NIJVSVLQSA-L
分子式
C66H74CaF2N4O13
平均分子量
1,209.4 g/mol
単同位体質量
1,208.4846356

概要

Atorvastatin calcium trihydrate is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as a xenobiotic and an environmental contaminant. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.

名称と識別子

優先名称
Atorvastatin hemicalcium trihydrate
IUPAC
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
現地名
アトルバスタチンカルシウム三水和物
英語名
Atorvastatin hemicalcium trihydrate
分子式
C66H74CaF2N4O13
分子量
1209.3875664

名称と別名

atorvastatin calcium trihydrate344423-98-9Atorvastatin hemicalcium trihydrateTotalipTorvastDTXSID5011004248A5M73Z4QCHEBI:2911Atorvastatin calcium hydrateATORVALIQatorvastatin film coatedRefChem:67052
名称をさらに表示
アトルバスタチンカルシウム三水和物アトルバスタチンカルシウム水和物アトルバスタチンカルシウム水和物 (JP17)ビス[(3R,5R)-7-[2-(4-フルオロフェニル)-5-イソプロピル-3-フェニル-4-フェニルカルバモイル-1-ピロリル]-3,5-ジヒドロキシヘプタン酸]カルシウム・3水和物ビス[(3R,5R)-7-[2-(4-フルオロフェニル)-5-イソプロピル-3-フェニル-4-フェニルカルバモイル-1-ピロリル]-3,5-ジヒドロキシヘプタン酸]カルシウム=三水和物ビス[(βR,δR)-2-(4-フルオロフェニル)-β,δ-ジヒドロキシ-5-イソプロピル-3-フェニル-4-(フェニルカルバモイル)-1H-ピロール-1-ヘプタン酸]カルシウム・3水和物アトルバスタチンカルシウムliptonorm)Atorvastatin Calcium –IP/USPAtorvastatin Calcium (100 mg)Atorvastatin Calcium【PHR1422】Atorvastatin Calcium (1044516)Atorvastation calcium trihydrateAtorvastatin calcium trihydrate CRS

物性

構造計算による物性

極性表面積
232 Ų
水素結合供与体数
9
水素結合受容体数
15
回転可能結合数
22
重原子数
86
形式電荷
0
複雑度
817

物理化学的性質

貯蔵温度
Sealed in dry,Room Temperature
溶解性
水に極めて溶けにくく、エタノール (96%) に溶けにくく、ジクロロメタンにほとんど溶けない。
外見
powder
色
White to Almost white
Merck
14 · 14,864
主な用途
医薬品(低分子化合物)
InChIKey
SHZPNDRIDUBNMH-NIJVSVLQSA-L
CAS データベース
344423 · 344423-98-9

化学的性質

化学的特性White or almost white powder.

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.4% (1 of 29) of reports.

Danger

H319 (20.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 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

Hazard Classes and CategoriesEye Irrit. 2B (20.7%)

毒性情報

Exposure Routes · 1 件

Atorvastatin is rapidly absorbed after oral administration with maximum plasma concentrations achieved in 1 to 2 hours. The absolute bioavailability of atorvastatin (parent drug) is approximately 14% and the systemic availability of HMG-CoA reductase inhibitory activity is approximately 30%. The low systemic bioavailability is due to presystemic clearance by gastrointestinal mucosa and first-pass metabolism in the liver.

Toxicity Summary · 1 件

Atorvastatin selectively and competitively inhibits the hepatic enzyme HMG-CoA reductase. As HMG-CoA reductase is responsible for converting HMG-CoA to mevalonate in the cholesterol biosynthesis pathway, this results in a subsequent decrease in hepatic cholesterol levels. Decreased hepatic cholesterol levels stimulates upregulation of hepatic LDL-C receptors which increases hepatic uptake of LDL-C and reduces serum LDL-C concentrations.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Toxicity Data

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Atorvastatin is extensively metabolized to ortho- and parahydroxylated derivatives and various beta-oxidation products. In vitro inhibition of HMG-CoA reductase by ortho- and parahydroxylated metabolites is equivalent to that of atorvastatin. Approximately 70% of circulating inhibitory activity for HMG-CoA reductase is attributed to active metabolites. CYP3A4 is also involved in the metabolism of atorvastatin.

FDA Pharmacological Classification · 4 件

ATORVALIQ

Hydroxymethylglutaryl-CoA Reductase Inhibitors [MoA]; HMG-CoA Reductase Inhibitor [EPC]

ATORVASTATIN CALCIUM, FILM COATED

Hydroxymethylglutaryl-CoA Reductase Inhibitors [MoA]; HMG-CoA Reductase Inhibitor [EPC]

MeSH Pharmacological Classification · 2 件

Substances used to lower plasma CHOLESTEROL levels.

Compounds that inhibit HYDROXYMETHYLGLUTARYL COA REDUCTASES. They have been shown to directly lower CHOLESTEROL synthesis.

用途と製造

Uses · 1 件

May be used as primary prevention in individuals with multiple risk factors for coronary heart disease (CHD) and as secondary prevention in individuals with CHD to reduce the risk of myocardial infarction (MI), stroke, angina, and revascularization procedures. May be used to reduce the risk of cardiovascular events in patients with acute coronary syndrome (ACS). May be used in the treatment of primary hypercholesterolemia and mixed dyslipidemia, homozygous familial hypercholesterolemia, primary dysbetalipoproteinemia, and/or hypertriglyeridemia as an adjunct to dietary therapy to decrease serum total and low-density lipoprotein cholesterol (LDL-C), apolipoprotein B (apoB), and triglyceride concentrations, while increasing high-density lipoprotein cholesterol (HDL-C) levels.

応用分野

使用HMG Co-A reductase inhibitor; lipid-regulating drug.

関連反応

0 件
反応記録を作成

現在のフィルター条件では反応記録がありません。

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
ATORVASTATIN CALCIUM TRIHYDRATE USP
atorvastatin calcium, coatedDTXCID0065305atorvastatin calcium, film coatedMonocalcium bis((3R,5R)-7-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate) trihydrateAtorvastatin calcium salt trihydrateCalcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate trihydrateAtorvastatin calcium [USAN]Lipitor

データベース識別子

CAS
344423-98-9
PubChem CID
656846
DTXSID
DTXSID50110042
ChEBI
CHEBI:2911
UNII
48A5M73Z4Q
EC Number
686-242-3
· 1 件

Generally well-tolerated. Side effects may include myalgia, constipation, asthenia, abdominal pain, and nausea. Other possible side effects include myotoxicity (myopathy, myositis, rhabdomyolysis) and hepatotoxicity. To avoid toxicity in Asian patients, lower doses should be considered.

安全データ

wgk
3
hs_code
2933995300
risk_code
61-36
hazard_code
T
safety_code
53-26-45
Hazard Classifications
Carc. 2Repr. 1B
ストレージクラス
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

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補足説明

定義ChEBI: A hydrate that is the trihydrate form of atorvastatin calcium.