Testosterone esters

Basic Info

FADB-China IDC0566
Substance NameAnabolic steroids
Substance Chinese Name合成类固醇
Molecular NameTestosterone esters
Molecular Chinese Name睾酮酯
2D StructureNo image
CAS Number58-22-0
PubChem CID6013
FormulaC19H28O2
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI KeyMUMGGOZAMZWBJJ-DYKIIFRCSA-N
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Testosterone
        
            58-22-0
        
            Testosteron
        
            Androderm
        
            Mertestate
        
            Sustanon
        
            Testoderm
        
            Androlin
        
            Oreton
        
            Virosterone
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight288.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity508
Monoisotopic Mass288.20893014
Exact Mass288.20893014
XLogP3.3
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count6
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+0.9730
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8984
P-glycoprotein SubstrateSubstrate0.6498
P-glycoprotein InhibitorInhibitor0.5489
Non-inhibitor0.8923
Renal Organic Cation TransporterNon-inhibitor0.7324
Distribution
Subcellular localizationMitochondria0.7307
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8167
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.7739
CYP450 1A2 InhibitorNon-inhibitor0.9005
CYP450 2C9 InhibitorNon-inhibitor0.9500
CYP450 2D6 InhibitorNon-inhibitor0.9452
CYP450 2C19 InhibitorNon-inhibitor0.6668
CYP450 3A4 InhibitorNon-inhibitor0.8812
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8683
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8938
Non-inhibitor0.7163
AMES ToxicityNon AMES toxic0.9382
CarcinogensNon-carcinogens0.9483
Fish ToxicityHigh FHMT0.9843
Tetrahymena Pyriformis ToxicityHigh TPT0.9455
Honey Bee ToxicityHigh HBT0.8401
BiodegradationNot ready biodegradable0.9174
Acute Oral ToxicityIII0.5718
Carcinogenicity (Three-class)Warning0.4896

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0828LogS
Caco-2 Permeability1.9335LogPapp, cm/s
Rat Acute Toxicity1.6259LD50, mol/kg
Fish Toxicity0.5970pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6246pIGC50, 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

References

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