Fenspiride

Basic Info

FADB-China IDC0161
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameFenspiride
Molecular Chinese Name芬司匹利
2D StructureNo image
CAS Number5053-06-5
PubChem CID3344
FormulaC15H20N2O2
IUPAC Name8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
InChI KeyFVNFBBAOMBJTST-UHFFFAOYSA-N
InChIInChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
Canonical SMILES

C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            5053-06-5
        
            Fenspirid
        
            Respiride
        
            Viarespan
        
            Fenspiride [INN]
        
            Fenspiridum [INN-Latin]
        
            UNII-S983QC7HKM
        
            S983QC7HKM
        
            Fenspiride
        
            Fenspirida [INN-Spanish]
Data UploaderMinQing Cai
Update DateAug 02, 2019 11:38

Properties

Property NameProperty Value
Molecular Weight260.33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Complexity318
Monoisotopic Mass260.15247789
Exact Mass260.15247789
XLogP2.1
Formal Charge0
Heavy Atom Count19
Defined Atom Stereocenter Count0
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+0.9865
Human Intestinal AbsorptionHIA+0.9952
Caco-2 PermeabilityCaco2-0.5443
P-glycoprotein SubstrateSubstrate0.5623
P-glycoprotein InhibitorInhibitor0.7291
Non-inhibitor0.7224
Renal Organic Cation TransporterInhibitor0.5254
Distribution
Subcellular localizationLysosome0.6753
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7942
CYP450 2D6 SubstrateNon-substrate0.6669
CYP450 3A4 SubstrateSubstrate0.5691
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9372
CYP450 2D6 InhibitorNon-inhibitor0.6952
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8503
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8704
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5069
Non-inhibitor0.6051
AMES ToxicityNon AMES toxic0.6614
CarcinogensNon-carcinogens0.9484
Fish ToxicityHigh FHMT0.5397
Tetrahymena Pyriformis ToxicityHigh TPT0.8074
Honey Bee ToxicityLow HBT0.6877
BiodegradationNot ready biodegradable0.9583
Acute Oral ToxicityIII0.7932
Carcinogenicity (Three-class)Non-required0.5847

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8798LogS
Caco-2 Permeability0.9530LogPapp, cm/s
Rat Acute Toxicity2.4552LD50, mol/kg
Fish Toxicity1.5237pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2217pIGC50, 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

Fenspiride hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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