Indacaterol

Basic Info

FADB-China IDC0181
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameIndacaterol
Molecular Chinese Name茚达特罗
2D StructureNo image
CAS Number312753-06-3
PubChem CID6918554
FormulaC24H28N2O3
IUPAC Name5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
InChI KeyQZZUEBNBZAPZLX-QFIPXVFZSA-N
InChIInChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
Canonical SMILES

CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC

Isomeric SMILES

CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Indacaterol
        
            312753-06-3
        
            QAB149
        
            Arcapta
        
            Onbrez
        
            QAB-149
        
            QAB 149
        
            753498-25-8
        
            CHEMBL1095777
        
            UNII-8OR09251MQ
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:51

Properties

Property NameProperty Value
Molecular Weight392.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Complexity589
Monoisotopic Mass392.20999277
Exact Mass392.20999277
XLogP3.3
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count1
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+0.5000
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2-0.6288
P-glycoprotein SubstrateSubstrate0.6953
P-glycoprotein InhibitorNon-inhibitor0.9284
Non-inhibitor0.9178
Renal Organic Cation TransporterNon-inhibitor0.8838
Distribution
Subcellular localizationMitochondria0.7774
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8148
CYP450 2D6 SubstrateNon-substrate0.6907
CYP450 3A4 SubstrateSubstrate0.5896
CYP450 1A2 InhibitorInhibitor0.5530
CYP450 2C9 InhibitorNon-inhibitor0.5600
CYP450 2D6 InhibitorNon-inhibitor0.8547
CYP450 2C19 InhibitorNon-inhibitor0.5581
CYP450 3A4 InhibitorNon-inhibitor0.6546
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5888
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9657
Inhibitor0.6406
AMES ToxicityNon AMES toxic0.7577
CarcinogensNon-carcinogens0.8559
Fish ToxicityHigh FHMT0.5844
Tetrahymena Pyriformis ToxicityHigh TPT0.9338
Honey Bee ToxicityLow HBT0.7847
BiodegradationNot ready biodegradable0.9856
Acute Oral ToxicityIII0.6110
Carcinogenicity (Three-class)Non-required0.6497

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3928LogS
Caco-2 Permeability0.4184LogPapp, cm/s
Rat Acute Toxicity2.6531LD50, mol/kg
Fish Toxicity1.3680pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3118pIGC50, 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)

References

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