Hexoprenaline

Basic Info

FADB-China IDC0183
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameHexoprenaline
Molecular Chinese Name海索那林
2D StructureNo image
CAS Number3215-70-1
PubChem CID3609
FormulaC22H32N2O6
IUPAC Name4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
InChI KeyOXLZNBCNGJWPRV-UHFFFAOYSA-N
InChIInChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
Canonical SMILES

C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O

Isomeric SMILES

C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            HEXOPRENALINE
        
            3215-70-1
        
            Esoprenalina [DCIT]
        
            Hexoprenaline [INN:BAN]
        
            Hexoprenalinum [INN-Latin]
        
            Hexoprenalino [INN-Spanish]
        
            Gynipral
        
            C22H32N2O6
        
            Ginipral
        
            Ipradol
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:51

Properties

Property NameProperty Value
Molecular Weight420.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Complexity417
Monoisotopic Mass420.22603676
Exact Mass420.22603676
XLogP1.1
Formal Charge0
Heavy Atom Count30
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9155
Human Intestinal AbsorptionHIA+0.8902
Caco-2 PermeabilityCaco2-0.7278
P-glycoprotein SubstrateSubstrate0.7928
P-glycoprotein InhibitorNon-inhibitor0.8376
Non-inhibitor0.5813
Renal Organic Cation TransporterNon-inhibitor0.6701
Distribution
Subcellular localizationMitochondria0.8395
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7985
CYP450 2D6 SubstrateNon-substrate0.7830
CYP450 3A4 SubstrateNon-substrate0.6214
CYP450 1A2 InhibitorNon-inhibitor0.7502
CYP450 2C9 InhibitorNon-inhibitor0.9260
CYP450 2D6 InhibitorNon-inhibitor0.8092
CYP450 2C19 InhibitorNon-inhibitor0.9280
CYP450 3A4 InhibitorNon-inhibitor0.7863
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9393
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5412
Inhibitor0.7675
AMES ToxicityNon AMES toxic0.7534
CarcinogensNon-carcinogens0.9346
Fish ToxicityHigh FHMT0.8601
Tetrahymena Pyriformis ToxicityHigh TPT0.9338
Honey Bee ToxicityLow HBT0.6966
BiodegradationNot ready biodegradable0.6718
Acute Oral ToxicityIII0.6717
Carcinogenicity (Three-class)Non-required0.7667

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5297LogS
Caco-2 Permeability0.2189LogPapp, cm/s
Rat Acute Toxicity2.0680LD50, mol/kg
Fish Toxicity1.8328pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0056pIGC50, ug/L

Related Foods

FADB-China ID F0070
Food Image No Pictures
Food Name Pork, red meat and liver
Food Chinese Name 猪肉、牛羊肉及肝脏
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Dopexamine		 

ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)