Gatifloxacin

Basic Info

FADB-China IDC0282
Substance NameQuinolones
Substance Chinese Name喹诺酮
Molecular NameGatifloxacin
Molecular Chinese Name加替沙星
2D StructureNo image
CAS Number112811-59-3
PubChem CID5379
FormulaC19H22FN3O4
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
InChI KeyXUBOMFCQGDBHNK-UHFFFAOYSA-N
InChIInChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
Canonical SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F

Isomeric SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Gatifloxacin
        
            112811-59-3
        
            Tequin
        
            Gatiflo
        
            AM-1155
        
            Gatifloxacine
        
            Gatispan
        
            Gatilox
        
            Zymar
        
            Gatiquin
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:24

Properties

Property NameProperty Value
Molecular Weight375.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Complexity653
Monoisotopic Mass375.15943436
Exact Mass375.15943436
XLogP-0.7
Formal Charge0
Heavy Atom Count27
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-0.9869
Human Intestinal AbsorptionHIA+0.9279
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.9116
P-glycoprotein InhibitorNon-inhibitor0.7838
Non-inhibitor0.6997
Renal Organic Cation TransporterNon-inhibitor0.8040
Distribution
Subcellular localizationLysosome0.7100
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8257
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6231
CYP450 1A2 InhibitorNon-inhibitor0.8535
CYP450 2C9 InhibitorNon-inhibitor0.8479
CYP450 2D6 InhibitorNon-inhibitor0.9124
CYP450 2C19 InhibitorNon-inhibitor0.8598
CYP450 3A4 InhibitorNon-inhibitor0.8804
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7502
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8994
Non-inhibitor0.7207
AMES ToxicityAMES toxic0.6050
CarcinogensNon-carcinogens0.8678
Fish ToxicityHigh FHMT0.9976
Tetrahymena Pyriformis ToxicityHigh TPT0.9581
Honey Bee ToxicityLow HBT0.8627
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7413
Carcinogenicity (Three-class)Non-required0.6142

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3830LogS
Caco-2 Permeability0.5867LogPapp, cm/s
Rat Acute Toxicity2.3029LD50, mol/kg
Fish Toxicity1.2396pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6711pIGC50, 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

Ofloxacin		 

DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals,

Link


No Image

Levofloxacin		 

DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals,

Link


No Image

Dextrofloxacine		 

DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals,

Link

References

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