Methasterone

Basic Info

FADB-China IDC0561
Substance NameSteroids
Substance Chinese Name类固醇
Molecular NameMethasterone
Molecular Chinese Name甲基屈他雄酮
2D StructureNo image
CAS Number3381-88-2
PubChem CID237186
FormulaC21H34O2
IUPAC Name(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
InChI KeyQCWCXSMWLJFBNM-FOVYBZIDSA-N
InChIInChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1
Canonical SMILES

CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C

Isomeric SMILES

C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)CC1=O)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Methasterone
        
            Superdrol
        
            3381-88-2
        
            Methasteron
        
            UNII-GH88DY98MR
        
            NSC 40490
        
            GH88DY98MR
        
            2alpha,17alpha-Dimethyldihydrotestosterone
        
            17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one
        
            17A-METHYL-DROSTANOLONE
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight318.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity528
Monoisotopic Mass318.25588034
Exact Mass318.25588034
XLogP4.5
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count8
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+0.9840
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8629
P-glycoprotein SubstrateSubstrate0.5627
P-glycoprotein InhibitorInhibitor0.5153
Non-inhibitor0.6722
Renal Organic Cation TransporterNon-inhibitor0.8105
Distribution
Subcellular localizationMitochondria0.6646
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7608
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateSubstrate0.7529
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.6907
CYP450 2D6 InhibitorNon-inhibitor0.9731
CYP450 2C19 InhibitorNon-inhibitor0.8725
CYP450 3A4 InhibitorNon-inhibitor0.8587
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9634
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9399
Non-inhibitor0.5786
AMES ToxicityNon AMES toxic0.9326
CarcinogensNon-carcinogens0.8955
Fish ToxicityHigh FHMT0.9491
Tetrahymena Pyriformis ToxicityHigh TPT0.9778
Honey Bee ToxicityHigh HBT0.7898
BiodegradationNot ready biodegradable0.9827
Acute Oral ToxicityIII0.7163
Carcinogenicity (Three-class)Non-required0.5653

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2602LogS
Caco-2 Permeability1.8789LogPapp, cm/s
Rat Acute Toxicity2.2244LD50, mol/kg
Fish Toxicity1.2815pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7654pIGC50, 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

5-beta-DIHYDROTESTOSTERONE		 

DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals

Link


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Drostanolone		 

DrugBank, T3DB

Link


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Dihydrotestosterone		 

DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals

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Mestanolone		 

ToxCast & Tox21 Chemicals

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Oxymetholone		 

ToxCast & Tox21 Chemicals

Link

References

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