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382-67-2 分子结构
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(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

ChemBase编号:429
分子式:C22H29FO4
平均质量:376.4616632
单一同位素质量:376.20498763
SMILES和InChIs

SMILES:
F[C@@]12[C@H]([C@H]3[C@@]([C@H]([C@@H](C3)C)C(=O)CO)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C
Canonical SMILES:
OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI:
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
InChIKey:
VWVSBHGCDBMOOT-IIEHVVJPSA-N

引用这个纪录

CBID:429 http://www.chembase.cn/molecule-429.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one
(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC传统名
desoximetasone
商标名
Topicort
Topicort LP
别名
9-氟-11β,21-二羟基-16α-甲基孕甾-1,4-二烯-3,20-二酮
去羟米松
Desoximetasone
(11β,16α)-9-Fluoro-11,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione
17-Deoxydexamethasone
9-Fluoro-16α-methyl-1-corticosterone
Desoximetasone
Stidex
Topicort
Topicorte
Topisolon
Desoxymetasone
Desoximetasone
CAS号
382-67-2
EC号
206-845-3
MDL号
MFCD00083301
PubChem SID
46506793
160963892
24893994
PubChem CID
5311067

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.440161  质子受体
质子供体 LogD (pH = 5.5) 2.351041 
LogD (pH = 7.4) 2.3510406  Log P 2.351041 
摩尔折射率 101.1699 cm3 极化性 38.960907 Å3
极化表面积 74.6 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.13  LOG S -4.08 
溶解度 3.10e-02 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
42.1 mg/L expand 查看数据来源
Chloroform expand 查看数据来源
Methanol expand 查看数据来源
外观
Off-White Solid expand 查看数据来源
熔点
213-215°C expand 查看数据来源
疏水性(logP)
2.3 expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
RTECS编号
TU3834000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
20/21/22-36/37/38-40-43 expand 查看数据来源
安全公开号
22-26-36 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302-H312-H315-H317-H319-H332-H335-H351 expand 查看数据来源
GHS警示性声明
P261-P280-P305 + P351 + P338 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00547 external link
Item Information
Drug Groups approved
Description A topical anti-inflammatory glucocorticoid used in dermatoses, skin allergies, psoriasis, etc. [PubChem]
Indication For the relief of the inflammatory and pruritic manifestations of corticosteroid-responsive dermatoses.
Pharmacology Like other topical corticosteroids, desoximetasone has anti-inflammatory, antipruritic, and vasoconstrictive properties. Once absorbed through the skin, topical corticosteroids are handled through pharmacokinetic pathways similar to systemically administered corticosteroids. Desoximetasone is a potent topical corticosteroid that should not be used with occlusive dressings. It is recommended that treatment should be limited to 2 consecutive weeks and therapy should be discontinued when adequate results have been achieved.
Toxicity Topically applied desoximetasone can be absorbed in sufficient amounts to produce systemic effects. Symptoms of overdose include thinning of skin and suppression of adrenal cortex (decreased ability to respond to stress).
Affected Organisms
Humans and other mammals
Biotransformation Metabolized, primarily in the liver, and then excreted by the kidneys.
Absorption Topical corticosteroids can be absorbed from intact healthy skin. The extent of percutaneous absorption of topical corticosteroids is determined by many factors, including the vehicle and the integrity of the epidermal barrier. Occlusion, inflammation and/or other disease processes in the skin may also increase percutaneous absorption.
Half Life The half-life of the material was 15 ± 2 hours (for urine) and 17 ± 2 hours (for feces) between the third and fifth trial day.
Protein Binding Bound to plasma proteins in varying degrees.
Elimination Corticosteroids are bound to plasma proteins in varying degrees, are metabolized primarily in the liver and excreted by the kidneys. Some of the topical corticosteroids and their metabolites are also excreted into the bile.Pharmacokinetic studies in men with Desoximetasone Cream USP, 0.25% with tagged desoximetasone showed a total of 5.2% ± 2.9% excretion in urine (4.1% ± 2.3%) and feces (1.1% ± 0.6%)
External Links
Wikipedia
RxList
PDRhealth
Drugs.com
Toronto Research Chemicals -  D296970 external link
Glucocorticoid anti-inflammatory. It is also found as an impurity in Dexamethasone (D298800).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Lee, P., et al.: Bioorg. Med. Chem. Lett., 20, 69 (2010)
  • Schriks, M., et al.: Environ. Sci. Technol., 44, 4766 (2010)
  • Baeck, M., et al.: Eur. J. Dermatol., 20, 102 (2010)
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专利

专利

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