Sulfathiazole
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Basic Info
| FADB-China ID | C0320 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfathiazole |
| Molecular Chinese Name | 磺胺噻唑 |
| 2D Structure | |
| CAS Number | 72-14-0 |
| PubChem CID | 5340 |
| Formula | C9H9N3O2S2 |
| IUPAC Name | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide |
| InChI Key | JNMRHUJNCSQMMB-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) |
| Canonical SMILES | C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 |
| Isomeric SMILES | C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Sulfathiazole
72-14-0
Sulphathiazole
2-Sulfanilamidothiazole
Sulfathiazol
Sulfanilamidothiazole
Norsulfazole
2-Sulfonamidothiazole
Norsulfasol
Thiazamide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:39 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 255.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 320 |
| Monoisotopic Mass | 255.01361889 |
| Exact Mass | 255.01361889 |
| XLogP | 0.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9460 |
| Human Intestinal Absorption | HIA+ | 0.9087 |
| Caco-2 Permeability | Caco2- | 0.6975 |
| P-glycoprotein Substrate | Non-substrate | 0.9186 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9445 |
| Non-inhibitor | 0.8896 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8926 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4574 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8236 |
| CYP450 2D6 Substrate | Non-substrate | 0.9083 |
| CYP450 3A4 Substrate | Non-substrate | 0.7952 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7817 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9396 |
| Non-inhibitor | 0.9101 | |
| AMES Toxicity | Non AMES toxic | 0.9151 |
| Carcinogens | Non-carcinogens | 0.9034 |
| Fish Toxicity | Low FHMT | 0.6670 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5448 |
| Honey Bee Toxicity | Low HBT | 0.7906 |
| Biodegradation | Not ready biodegradable | 0.9776 |
| Acute Oral Toxicity | III | 0.6733 |
| Carcinogenicity (Three-class) | Non-required | 0.5316 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4428 | LogS |
| Caco-2 Permeability | 0.5138 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7929 | LD50, mol/kg |
| Fish Toxicity | 2.1796 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2297 | 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) |