Perfloxacin
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Basic Info
| FADB-China ID | C0275 |
| Substance Name | Quinolones |
| Substance Chinese Name | 喹诺酮类 |
| Molecular Name | Perfloxacin |
| Molecular Chinese Name | 培氟沙星 |
| 2D Structure | |
| CAS Number | 70458-92-3 |
| PubChem CID | 51081 |
| Formula | C17H20FN3O3 |
| IUPAC Name | 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid |
| InChI Key | FHFYDNQZQSQIAI-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) |
| Canonical SMILES | CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O |
| Isomeric SMILES | CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Pefloxacin
70458-92-3
Pefloxacine
Pefloxacino
Pefloxacinum
PFLX
Pefloxacinum [INN-Latin]
AM-725
Pefloxacin [INN-French]
Pefloxacino [INN-Spanish]
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:23 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 333.36 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 545 |
| Monoisotopic Mass | 333.14886968 |
| Exact Mass | 333.14886968 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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- | 0.9651 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.9002 |
| P-glycoprotein Substrate | Substrate | 0.8136 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8781 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6812 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3838 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8645 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6809 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9206 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9112 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8584 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9524 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6784 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7983 |
| Non-inhibitor | 0.7795 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.8816 |
| Fish Toxicity | High FHMT | 0.9986 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9611 |
| Honey Bee Toxicity | Low HBT | 0.8887 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8243 |
| Carcinogenicity (Three-class) | Non-required | 0.6183 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.9171 | LogS |
| Caco-2 Permeability | 1.2731 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9255 | LD50, mol/kg |
| Fish Toxicity | 1.0664 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7446 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0087 |
| Food Image |  |
| 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 |
|---|---|---|---|---|
Pefloxacin mesylate |
ToxCast & Tox21 Chemicals |
Link |
||
99mTc-ciprofloxacin |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Lomefloxacin |
DrugBank, CAC Veterinary Drug, |
Link |
||
Ciprofloxacin |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Norfloxacin |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ciprofloxacin |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Lomefloxacin |
DrugBank, CAC Veterinary Drug, |
Link |
||
Fleroxacin |
CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Enrofloxacin |
CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Lomefloxacin hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Fleroxacin |
CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ciprofloxacin hydrochloride |
ToxCast & Tox21 Chemicals |
Link |