Ritodrine

Basic Info

FADB-China IDC0168
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameRitodrine
Molecular Chinese Name利托君
2D StructureNo image
CAS NumberNone
PubChem CID33572
FormulaC17H21NO3
IUPAC Name4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
InChI KeyIOVGROKTTNBUGK-SJCJKPOMSA-N
InChIInChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
Canonical SMILES

CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O

Isomeric SMILES

C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Ritodrine
        
            Yutopar
        
            Ritodrina
        
            Ritodrinium
        
            Prepar
        
            Ritodrina [INN-Spanish]
        
            Ritodrinium [INN-Latin]
        
            RITODRINE HCL
        
            CHEBI:8872
        
            DU-21220
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:48

Properties

Property NameProperty Value
Molecular Weight287.35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Complexity284
Monoisotopic Mass287.15214354
Exact Mass287.15214354
XLogP2.3
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count2
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-0.8115
Human Intestinal AbsorptionHIA+0.9871
Caco-2 PermeabilityCaco2-0.5546
P-glycoprotein SubstrateSubstrate0.6920
P-glycoprotein InhibitorNon-inhibitor0.9530
Non-inhibitor0.8732
Renal Organic Cation TransporterNon-inhibitor0.6134
Distribution
Subcellular localizationMitochondria0.5537
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6367
CYP450 2D6 SubstrateSubstrate0.5054
CYP450 3A4 SubstrateNon-substrate0.5874
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9442
CYP450 2D6 InhibitorNon-inhibitor0.6034
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8351
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7277
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7534
Inhibitor0.5409
AMES ToxicityNon AMES toxic0.7799
CarcinogensNon-carcinogens0.9177
Fish ToxicityHigh FHMT0.7686
Tetrahymena Pyriformis ToxicityHigh TPT0.7933
Honey Bee ToxicityLow HBT0.6172
BiodegradationNot ready biodegradable0.8862
Acute Oral ToxicityIII0.6831
Carcinogenicity (Three-class)Non-required0.7269

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9684LogS
Caco-2 Permeability0.3162LogPapp, cm/s
Rat Acute Toxicity2.2303LD50, mol/kg
Fish Toxicity1.4896pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1266pIGC50, 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

Ritodrine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

1-(4-Hydroxyphenyl)-2-methyl-2-methylaminoethanol hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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