Ciprofloxacin

Basic Info

FADB-China IDC0280
Substance NameQuinolones
Substance Chinese Name喹诺酮类
Molecular NameCiprofloxacin
Molecular Chinese Name环丙沙星
2D StructureNo image
CAS Number85721-33-1
PubChem CID2764
FormulaC17H18FN3O3
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
InChI KeyMYSWGUAQZAJSOK-UHFFFAOYSA-N
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
Canonical SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O

Isomeric SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            85721-33-1
        
            Ciprofloxacine
        
            Ciprobay
        
            Ciproxan
        
            Cipro
        
            Ciprofloxacina
        
            Ciprofloxacinum
        
            Cipro IV
        
            Ciprofloxacin
        
            Ciprofloxacino
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:24

Properties

Property NameProperty Value
Molecular Weight331.34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Complexity571
Monoisotopic Mass331.13321962
Exact Mass331.13321962
XLogP-1.1
Formal Charge0
Heavy Atom Count24
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-0.9655
Human Intestinal AbsorptionHIA+0.9795
Caco-2 PermeabilityCaco2-0.8956
P-glycoprotein SubstrateSubstrate0.7862
P-glycoprotein InhibitorNon-inhibitor0.8852
Non-inhibitor0.8981
Renal Organic Cation TransporterNon-inhibitor0.7288
Distribution
Subcellular localizationLysosome0.4667
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8481
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.7633
CYP450 1A2 InhibitorNon-inhibitor0.7735
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6150
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8366
Non-inhibitor0.6855
AMES ToxicityAMES toxic0.8851
CarcinogensNon-carcinogens0.8431
Fish ToxicityHigh FHMT0.9937
Tetrahymena Pyriformis ToxicityHigh TPT0.8218
Honey Bee ToxicityLow HBT0.8889
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7731
Carcinogenicity (Three-class)Non-required0.6119

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4638LogS
Caco-2 Permeability0.8090LogPapp, cm/s
Rat Acute Toxicity2.1882LD50, mol/kg
Fish Toxicity1.3310pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5304pIGC50, 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

Pefloxacin		 

DrugBank, CAC Veterinary Drug,

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Danofloxacin		 

CAC Veterinary Drug, ToxCast & Tox21 Chemicals

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Grepafloxacin		 

DrugBank,

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Sparfloxacin		 

DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals

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Sparfloxacin		 

DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals

Link


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Orbifloxacin		 

CAC Veterinary Drug, ToxCast & Tox21 Chemicals

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Grepafloxacin hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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