Sulfapyridine
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Basic Info
| FADB-China ID | C0313 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfapyridine |
| Molecular Chinese Name | 吡啶磺胺 |
| 2D Structure | |
| CAS Number | 144-83-2 |
| PubChem CID | 5336 |
| Formula | C11H11N3O2S |
| IUPAC Name | 4-amino-N-pyridin-2-ylbenzenesulfonamide |
| InChI Key | GECHUMIMRBOMGK-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) |
| Canonical SMILES | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
144-83-2
Sulphapyridine
2-Sulfapyridine
Sulfidin
Sulfidine
Streptosilpyridine
Coccoclase
Eubasinum
Sulfapyridine
2-Sulfanilamidopyridine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:36 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 249.29 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 331 |
| Monoisotopic Mass | 249.05719778 |
| Exact Mass | 249.05719778 |
| XLogP | 0 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9552 |
| Human Intestinal Absorption | HIA+ | 0.9884 |
| Caco-2 Permeability | Caco2+ | 0.8866 |
| P-glycoprotein Substrate | Non-substrate | 0.8936 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9418 |
| Non-inhibitor | 0.9009 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8822 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4522 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7789 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7808 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9530 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7533 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9210 |
| Non-inhibitor | 0.8512 | |
| AMES Toxicity | Non AMES toxic | 0.9347 |
| Carcinogens | Non-carcinogens | 0.9209 |
| Fish Toxicity | Low FHMT | 0.8613 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5209 |
| Honey Bee Toxicity | Low HBT | 0.8183 |
| Biodegradation | Not ready biodegradable | 0.9920 |
| Acute Oral Toxicity | IV | 0.6275 |
| Carcinogenicity (Three-class) | Non-required | 0.4507 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7622 | LogS |
| Caco-2 Permeability | 1.2075 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.2293 | LD50, mol/kg |
| Fish Toxicity | 1.9819 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2732 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0079 |
| Food Image |  |
| Food Name | Animal fishery products |
| Food Chinese Name | 动物性水产品 |
| 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 |
|---|---|---|---|---|
N-Acetylsulfapyridin |
FRCD |
Link |