Bitolterol

Basic Info

FADB-China IDC0165
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameBitolterol
Molecular Chinese Name比托特罗
2D StructureNo image
CAS Number30392-40-6
PubChem CID35330
FormulaC28H31NO5
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
InChI KeyFZGVEKPRDOIXJY-UHFFFAOYSA-N
InChIInChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
Canonical SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Bitolterol
        
            Bitolterolum
        
            30392-40-6
        
            Bitolterolum [INN-Latin]
        
            Bitolterol [INN:BAN]
        
            CHEBI:3133
        
            C28H31NO5
        
            WIN 32784
        
            S 1540
        
            4-(2-(tert-Butylamino)-1-hydroxyethyl-o-phenylene di-p-toluate
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:48

Properties

Property NameProperty Value
Molecular Weight461.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Complexity658
Monoisotopic Mass461.2202231
Exact Mass461.2202231
XLogP5.2
Formal Charge0
Heavy Atom Count34
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-0.9679
Human Intestinal AbsorptionHIA+0.8753
Caco-2 PermeabilityCaco2-0.7805
P-glycoprotein SubstrateSubstrate0.7533
P-glycoprotein InhibitorInhibitor0.5438
Non-inhibitor0.7643
Renal Organic Cation TransporterNon-inhibitor0.9069
Distribution
Subcellular localizationMitochondria0.8078
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7406
CYP450 2D6 SubstrateNon-substrate0.7710
CYP450 3A4 SubstrateNon-substrate0.5086
CYP450 1A2 InhibitorNon-inhibitor0.8381
CYP450 2C9 InhibitorNon-inhibitor0.8987
CYP450 2D6 InhibitorNon-inhibitor0.8594
CYP450 2C19 InhibitorNon-inhibitor0.9000
CYP450 3A4 InhibitorNon-inhibitor0.7754
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8853
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9912
Non-inhibitor0.7982
AMES ToxicityNon AMES toxic0.9151
CarcinogensNon-carcinogens0.8648
Fish ToxicityHigh FHMT0.9897
Tetrahymena Pyriformis ToxicityHigh TPT0.9946
Honey Bee ToxicityLow HBT0.5366
BiodegradationNot ready biodegradable0.9876
Acute Oral ToxicityIII0.6084
Carcinogenicity (Three-class)Non-required0.6360

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7208LogS
Caco-2 Permeability-0.2551LogPapp, cm/s
Rat Acute Toxicity2.3906LD50, mol/kg
Fish Toxicity0.3538pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7280pIGC50, 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

BITOLTEROL MESYLATE		 

National Health Commission of the People's Republic of China

Link

References

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