Probucol
기본 정보
- CAS
23288-49-5- 표준 SMILES
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
FYPMFJGVHOHGLL-UHFFFAOYSA-N- 분자식
- C31H48O2S2
- 평균 분자량
- 516.8 g/mol
- 단동위원소 질량
- 516.30957312
개요
Probucol is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an antioxidant, an anti-inflammatory drug, a cardiovascular drug, an antilipemic drug and an anticholesteremic drug. It is a polyphenol and a dithioketal.
이름 및 식별자
- 우선 이름
- Probucol
- IUPAC
- 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
- 영어명
- Probucol
- 분자식
- C31H48O2S2
- 분자량
- 516.84
이름 및 동의어
probucol23288-49-5LorelcoBiphenabidBisphenabidLurselleBisbidDH-581SinlestalProbucolumDH 581Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole
이름 더 보기
Probucol-d6LorelcLipoMalProbuco.PHENBUTOL
4,4'-(Isopropylidenedithio)bis(2,6-di-tert-butylphenol)DTXSID20454402,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenolDH581P3CTH044XJNSC-86225Phenol, 4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-NSC-652160
데이터베이스 식별자
- CAS
23288-49-5- PubChem CID
- 4912
- DTXSID
DTXSID2045440- ChEMBL
CHEMBL608- ChEBI
CHEBI:8427- UNII
- P3CTH044XJ
- EC Number
- 245-560-9
- Nikkaji
- J20.410B
물성
구조 계산 물성
- XLogP
- 11.3
- 극성 표면적
- 91.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 583
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Antilipidemics
Pharmaceuticals -> Listed in ZINC15
Solubility4.18e-05 g/L
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point125 °C
Physical DescriptionSolid
Collision Cross Section213.55 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 126 · 126-128°C
- 끓는 점
- 571.58 °C · 571.58°C (rough estimate)
- 밀도
- 1.0008 · 1.0008 (rough estimate)
- 굴절률
- 1.5341 · 1.5341 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - Phenol, 4,4'-[(1-methylethylidene)bis(thio)]bis[2,6-bis(1,1-dimethylethyl)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
probucol
DILI Negative
Oral
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- 2
- rtecs
- AL3705000
- HS 번호
- 2930902000
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
Pharmacodynamics
Probucol lowers cholesterol levels by increasing LDL (low-density lipoprotein) breakdown. Additionally, probucol may inhibit cholesterol synthesis and delay cholesterol absorption. Probucol is a powerful antioxidant drug normally used to prevent vascular disease caused by the free radicals in the body.
Mechanism of Action
Probucol lowers serum cholesterol by increasing the fractional rate of low-density lipoprotein (LDL) catabolism in the final metabolic pathway for cholesterol elimination from the body. This drug may also act to inhibit the initial stages of cholesterol synthesis and act to inhibit the absorption of cholesterol from the diet. Recent information suggests that probucol may inhibit the oxidation and tissue deposition of LDL cholesterol, thereby inhibiting atherogenesis. It appears to inhibits ABCA1-mediated cellular lipid efflux.
Biological Half-LifeRanges from 12 hours to more than 500 hours, the longest half-life probably being in adipose tissue.
MeSH Pharmacological Classification
Substances used to lower plasma CHOLESTEROL levels.
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Absorption, Distribution and ExcretionAbsorption from the gastrointestinal tract is limited and variable (about 7%).
Cellular LocationsCytoplasm
응용 분야
용도Probucol is an antilipemic.
관련 반응
16건
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