Spironolactone

Basic Info

FADB-China IDC0540
Substance NameDiuretics
Substance Chinese Name利尿剂
Molecular NameSpironolactone
Molecular Chinese Name安体舒通
2D StructureNo image
CAS Number52-01-7
PubChem CID5833
FormulaC24H32O4S
IUPAC NameS-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
InChI KeyLXMSZDCAJNLERA-ZHYRCANASA-N
InChIInChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
Canonical SMILES

CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

Isomeric SMILES

CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Spironolactone
        
            52-01-7
        
            Spirolactone
        
            Verospiron
        
            Euteberol
        
            Spiroctan
        
            Spirolang
        
            Verospirone
        
            Acelat
        
            Aldactone
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight416.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Complexity818
Monoisotopic Mass416.20213068
Exact Mass416.20213068
XLogP2.9
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9320
Human Intestinal AbsorptionHIA+0.9912
Caco-2 PermeabilityCaco2+0.5432
P-glycoprotein SubstrateSubstrate0.5691
P-glycoprotein InhibitorInhibitor0.6807
Inhibitor0.8388
Renal Organic Cation TransporterNon-inhibitor0.7270
Distribution
Subcellular localizationMitochondria0.6212
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7897
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6638
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9276
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8681
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9427
Non-inhibitor0.7002
AMES ToxicityNon AMES toxic0.9158
CarcinogensNon-carcinogens0.9288
Fish ToxicityHigh FHMT0.9976
Tetrahymena Pyriformis ToxicityHigh TPT0.9591
Honey Bee ToxicityHigh HBT0.8801
BiodegradationNot ready biodegradable0.9696
Acute Oral ToxicityIII0.6953
Carcinogenicity (Three-class)Non-required0.5847

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2170LogS
Caco-2 Permeability1.1336LogPapp, cm/s
Rat Acute Toxicity2.0150LD50, mol/kg
Fish Toxicity0.1851pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8492pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

3-oxopregn-4-ene-21,17a-carbolactone		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review