Salmeterol

Basic Info

FADB-China IDC0185
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameSalmeterol
Molecular Chinese Name沙美特罗
2D StructureNo image
CAS Number89365-50-4
PubChem CID5152
FormulaC25H37NO4
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
InChI KeyGIIZNNXWQWCKIB-UHFFFAOYSA-N
InChIInChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
Canonical SMILES

C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Salmeterol
        
            89365-50-4
        
            Serevent
        
            Aeromax
        
            Astmerole
        
            Salmeterolum [Latin]
        
            Salmeterolum
        
            GR 33343X
        
            SALMATEROL
        
            HSDB 7315
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:54

Properties

Property NameProperty Value
Molecular Weight415.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Complexity403
Monoisotopic Mass415.27225868
Exact Mass415.27225868
XLogP3.9
Formal Charge0
Heavy Atom Count30
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.8862
Human Intestinal AbsorptionHIA+0.8516
Caco-2 PermeabilityCaco2-0.6968
P-glycoprotein SubstrateSubstrate0.7767
P-glycoprotein InhibitorInhibitor0.5390
Inhibitor0.7663
Renal Organic Cation TransporterNon-inhibitor0.6106
Distribution
Subcellular localizationMitochondria0.7753
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8000
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.5937
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9099
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.6121
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8618
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.7410
Inhibitor0.7149
AMES ToxicityNon AMES toxic0.8070
CarcinogensNon-carcinogens0.9378
Fish ToxicityHigh FHMT0.8269
Tetrahymena Pyriformis ToxicityHigh TPT0.9381
Honey Bee ToxicityLow HBT0.5498
BiodegradationReady biodegradable0.5587
Acute Oral ToxicityIII0.6684
Carcinogenicity (Three-class)Non-required0.7688

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2963LogS
Caco-2 Permeability0.1142LogPapp, cm/s
Rat Acute Toxicity2.0830LD50, mol/kg
Fish Toxicity1.7558pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1430pIGC50, 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)