Cinoxacin
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0281 |
| Substance Name | Quinolones |
| Substance Chinese Name | 喹诺酮类 |
| Molecular Name | Cinoxacin |
| Molecular Chinese Name | 新恶酸 |
| 2D Structure | |
| CAS Number | 28657-80-9 |
| PubChem CID | 2762 |
| Formula | C12H10N2O5 |
| IUPAC Name | 1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid |
| InChI Key | VDUWPHTZYNWKRN-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) |
| Canonical SMILES | CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3 |
| Isomeric SMILES | CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3 |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Cinoxacin
28657-80-9
Cinobac
Cinoxacine
Cinoxacino
Cinoxacinum
Cinobactin
Uronorm
Cinx
Compound 64716
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 13:52 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.22 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Complexity | 449 |
| Monoisotopic Mass | 262.05897143 |
| Exact Mass | 262.05897143 |
| XLogP | 2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.7001 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2- | 0.5150 |
| P-glycoprotein Substrate | Non-substrate | 0.5087 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8358 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7213 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7478 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8137 |
| CYP450 2D6 Substrate | Non-substrate | 0.8119 |
| CYP450 3A4 Substrate | Non-substrate | 0.5503 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8812 |
| Non-inhibitor | 0.9074 | |
| AMES Toxicity | AMES toxic | 0.9106 |
| Carcinogens | Non-carcinogens | 0.8656 |
| Fish Toxicity | High FHMT | 0.9913 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9079 |
| Honey Bee Toxicity | Low HBT | 0.7721 |
| Biodegradation | Not ready biodegradable | 0.8917 |
| Acute Oral Toxicity | III | 0.7721 |
| Carcinogenicity (Three-class) | Non-required | 0.4885 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.8785 | LogS |
| Caco-2 Permeability | 0.9429 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8922 | LD50, mol/kg |
| Fish Toxicity | 1.0857 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5031 | 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) |