Olodaterol

Basic Info

FADB-China IDC0179
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameOlodaterol
Molecular Chinese Name奥达特罗
2D StructureNo image
CAS Number868049-49-4
PubChem CID11504295
FormulaC21H26N2O5
IUPAC Name6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
InChI KeyCOUYJEVMBVSIHV-SFHVURJKSA-N
InChIInChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
Canonical SMILES

CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O

Isomeric SMILES

CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            OLODATEROL
        
            868049-49-4
        
            Striverdi Respimat
        
            BI-1744
        
            UNII-VD2YSN1AFD
        
            BI 1744
        
            Olodaterol Free Base
        
            VD2YSN1AFD
        
            Striverdi
        
            BI 1744(Olodaterol;Striverdi Respimat)
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:50

Properties

Property NameProperty Value
Molecular Weight386.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Complexity521
Monoisotopic Mass386.18417195
Exact Mass386.18417195
XLogP1.8
Formal Charge0
Heavy Atom Count28
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-0.9154
Human Intestinal AbsorptionHIA+0.5156
Caco-2 PermeabilityCaco2-0.7297
P-glycoprotein SubstrateSubstrate0.9290
P-glycoprotein InhibitorNon-inhibitor0.7670
Non-inhibitor0.9746
Renal Organic Cation TransporterNon-inhibitor0.9152
Distribution
Subcellular localizationMitochondria0.4802
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8110
CYP450 2D6 SubstrateNon-substrate0.6697
CYP450 3A4 SubstrateSubstrate0.6450
CYP450 1A2 InhibitorNon-inhibitor0.8074
CYP450 2C9 InhibitorNon-inhibitor0.8761
CYP450 2D6 InhibitorNon-inhibitor0.8110
CYP450 2C19 InhibitorNon-inhibitor0.8286
CYP450 3A4 InhibitorNon-inhibitor0.9543
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8872
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9955
Non-inhibitor0.7304
AMES ToxicityNon AMES toxic0.6954
CarcinogensNon-carcinogens0.8952
Fish ToxicityHigh FHMT0.7333
Tetrahymena Pyriformis ToxicityHigh TPT0.9816
Honey Bee ToxicityLow HBT0.6476
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7078
Carcinogenicity (Three-class)Non-required0.6454

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9890LogS
Caco-2 Permeability0.3736LogPapp, cm/s
Rat Acute Toxicity2.4996LD50, mol/kg
Fish Toxicity1.2593pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4637pIGC50, 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)