Moxifloxacin

Basic Info

FADB-China IDC0284
Substance NameQuinolones
Substance Chinese Name喹诺酮类
Molecular NameMoxifloxacin
Molecular Chinese Name莫西沙星
2D StructureNo image
CAS Number151096-09-2
PubChem CID152946
FormulaC21H24FN3O4
IUPAC Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
InChI KeyFABPRXSRWADJSP-MEDUHNTESA-N
InChIInChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
Canonical SMILES

COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O

Isomeric SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Moxifloxacin
        
            151096-09-2
        
            Vigamox
        
            Moxeza
        
            UNII-U188XYD42P
        
            BAY 12-8039
        
            U188XYD42P
        
            1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid
        
            Moxifloxacin [INN:BAN]
        
            1-Cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:24

Properties

Property NameProperty Value
Molecular Weight401.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Complexity727
Monoisotopic Mass401.17508443
Exact Mass401.17508443
XLogP0.6
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count2
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-0.9597
Human Intestinal AbsorptionHIA+0.9794
Caco-2 PermeabilityCaco2-0.6093
P-glycoprotein SubstrateSubstrate0.8607
P-glycoprotein InhibitorNon-inhibitor0.7564
Non-inhibitor0.7181
Renal Organic Cation TransporterNon-inhibitor0.7318
Distribution
Subcellular localizationLysosome0.4682
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8018
CYP450 2D6 SubstrateNon-substrate0.8247
CYP450 3A4 SubstrateNon-substrate0.5756
CYP450 1A2 InhibitorNon-inhibitor0.7417
CYP450 2C9 InhibitorNon-inhibitor0.7735
CYP450 2D6 InhibitorNon-inhibitor0.8359
CYP450 2C19 InhibitorNon-inhibitor0.7401
CYP450 3A4 InhibitorNon-inhibitor0.8811
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5536
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8092
Non-inhibitor0.6461
AMES ToxicityAMES toxic0.6227
CarcinogensNon-carcinogens0.9038
Fish ToxicityHigh FHMT0.9978
Tetrahymena Pyriformis ToxicityHigh TPT0.9459
Honey Bee ToxicityLow HBT0.8500
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7179
Carcinogenicity (Three-class)Non-required0.6033

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0793LogS
Caco-2 Permeability0.7706LogPapp, cm/s
Rat Acute Toxicity2.3267LD50, mol/kg
Fish Toxicity1.2122pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6065pIGC50, ug/L

Related Foods

FADB-China ID F0087
Food Image No Pictures
Food Name Spicy Hot Pot
Food Chinese Name 麻辣烫类食品
Food Type 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

3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-		 

FRCD

Link

References

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