Ofloxacin
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Basic Info
| Common Name | Ofloxacin(F06043) |
| 2D Structure | |
| FRCD ID | F06043 |
| CAS Number | 82419-36-1 |
| PubChem CID | 4583 |
| Formula | C18H20FN3O4 |
| IUPAC Name | None |
| InChI Key | GSDSWSVVBLHKDQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) |
| Canonical SMILES | CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O |
| Isomeric SMILES | CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O |
| Synonyms |
Ofloxacino
ofloxacin
82419-36-1
Ofloxacine
Floxin
Tarivid
Oxaldin
Ofloxacinum
Ocuflox
Oflocet
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinoline carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline carboxylic acids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxylic acid - Fluoroquinolone - N-arylpiperazine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Benzoxazine - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Alkyl aryl ether - Benzenoid - Pyridine - Aryl fluoride - Piperazine - Aryl halide - 1,4-diazinane - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.373 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Complexity | 634 |
| Monoisotopic Mass | 361.144 |
| Exact Mass | 361.144 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9659 |
| Human Intestinal Absorption | HIA+ | 0.9545 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.7862 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.8383 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7489 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7248 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8468 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7726 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8402 |
| Non-inhibitor | 0.8660 | |
| AMES Toxicity | AMES toxic | 0.7844 |
| Carcinogens | Non-carcinogens | 0.9033 |
| Fish Toxicity | High FHMT | 0.9975 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9407 |
| Honey Bee Toxicity | Low HBT | 0.8853 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7916 |
| Carcinogenicity (Three-class) | Non-required | 0.6211 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5105 | LogS |
| Caco-2 Permeability | 1.1297 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1639 | LD50, mol/kg |
| Fish Toxicity | 1.0677 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6862 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken,Edible Offal | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Application and evaluation of a high-resolution mass spectrometry screeningmethod for veterinary drug residues in incurred fish and imported aquaculturesamples. | Anal Bioanal Chem | 2018 Sep | 29445835 |
| Food intake attenuates the drug interaction between new quinolones and aluminum. | J Pharm Health Care Sci | 2018 May 14 | 29785276 |
| First Detection of FOX-1 AmpC β-lactamase Gene Expression Among Escherichia coli Isolated from Abattoir Samples in Abakaliki, Nigeria. | Oman Med J | 2018 May | 29896333 |
| Selection and characterization of probiotic lactic acid bacteria and its impacton growth, nutrient digestibility, health and antioxidant status in weanedpiglets. | PLoS One | 2018 Mar 8 | 29518093 |
| When antibiotics turn toxic. | Nature | 2018 Mar 22 | 29565407 |
| Toxicological assessment of hospital wastewater in different treatment processes. | Environ Sci Pollut Res Int | 2018 Mar | 26099595 |
| Occurrence and risk assessment of fluoroquinolones and tetracyclines in cultured fish from a coastal region of northern China. | Environ Sci Pollut Res Int | 2018 Mar | 29305805 |
| Effect of copper on the accumulation and elimination kinetics of fluoroquinolonesin the zebrafish (Danio rerio). | Ecotoxicol Environ Saf | 2018 Jul 30 | 29549736 |
| An automated magnetic dispersive micro-solid phase extraction in a fluidizedreactor for the determination of fluoroquinolones in baby food samples. | Anal Chim Acta | 2018 Feb 25 | 29291807 |
| Fabrication of ofloxacin imprinted polymer on the surface of magneticcarboxylated cellulose nanocrystals for highly selective adsorption offluoroquinolones from water. | Int J Biol Macromol | 2018 Feb | 28890373 |
| Phenotypic Characteristics and Genetic Diversity of Salmonella enterica Serotype Derby Isolated from Human Patients and Foods of Animal Origin. | Foodborne Pathog Dis | 2017 Oct | 28708426 |
| Role of psl Genes in Antibiotic Tolerance of Adherent Pseudomonas aeruginosa. | Antimicrob Agents Chemother | 2017 Jun 27 | 28438927 |
| Switchable hydrophilicity solvent membrane-based microextraction: HPLC-FLDdetermination of fluoroquinolones in shrimps. | Anal Chim Acta | 2017 Jul 11 | 28576316 |
| First Report in China on the Identification and Drug Sensitivity of Mycobacteriumelephantis Isolated from the Milk of a Cow with Mastitis. | Biomed Environ Sci | 2017 Jul | 28756809 |
| Ecological risk assessment of pharmaceuticals in the receiving environment ofpharmaceutical wastewater in Pakistan. | Ecotoxicol Environ Saf | 2017 Feb | 27810578 |
| Sinonasal methicillin-resistant Staphylococcus aureus: updates on treatment. | Curr Opin Otolaryngol Head Neck Surg | 2017 Feb | 27841769 |
| Enterotoxin production and antimicrobial susceptibility in Staphylococci isolated from traditional raw milk cheeses in Serbia. | J Environ Sci Health B | 2017 Dec 2 | 28949803 |
| Prevalence, molecular and antimicrobial resistance of Salmonella isolated from sausages in Meknes, Morocco. | Microb Pathog | 2017 Apr | 28258000 |
| Antimicrobials and Male Reproduction. | Adv Exp Med Biol | 2017 | 29256130 |
| Determination of marbofloxacin in plasma and synovial fluid by ultrafiltrationfollowed by HPLC-MS/MS. | J Pharm Biomed Anal | 2016 May 10 | 26859613 |