Enoxacin
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Basic Info
| FADB-China ID | C0277 |
| Substance Name | Quinolones |
| Substance Chinese Name | 喹诺酮类 |
| Molecular Name | Enoxacin |
| Molecular Chinese Name | 依诺沙星 |
| 2D Structure | |
| CAS Number | 82419-36-1 |
| PubChem CID | 4583 |
| Formula | C18H20FN3O4 |
| IUPAC Name | 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid |
| 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 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:23 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Complexity | 634 |
| Monoisotopic Mass | 361.1437843 |
| Exact Mass | 361.1437843 |
| 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 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5105 | LogS |
| Caco-2 Permeability | 1.1297 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1639 | LD50, mol/kg |
| Fish Toxicity | 1.0677 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6862 | 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 |
|---|---|---|---|---|
Moxifloxacin |
DrugBank, CAC Veterinary Drug, |
Link |
||
Gatifloxacin |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Moxifloxacin |
DrugBank, CAC Veterinary Drug, |
Link |
||
Moxifloxacin hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Balofloxacin |
ToxCast & Tox21 Chemicals |
Link |