Sulfamethizole
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Basic Info
| FADB-China ID | C0310 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfamethizole |
| Molecular Chinese Name | 磺胺甲噻二唑 |
| 2D Structure | |
| CAS Number | 144-82-1 |
| PubChem CID | 5328 |
| Formula | C9H10N4O2S2 |
| IUPAC Name | 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide |
| InChI Key | VACCAVUAMIDAGB-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) |
| Canonical SMILES | CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Sulfamethizole
144-82-1
Sulfamethizol
Rufol
Sulfamethizolum
Sulfamethylthiadiazole
Sulfametizol
Proklar
Sulphamethizole
Sulfurine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:35 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 270.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 349 |
| Monoisotopic Mass | 270.02451793 |
| Exact Mass | 270.02451793 |
| XLogP | 0.5 |
| 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+ | 0.9388 |
| Human Intestinal Absorption | HIA+ | 0.9604 |
| Caco-2 Permeability | Caco2- | 0.8956 |
| P-glycoprotein Substrate | Non-substrate | 0.8662 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9232 |
| Non-inhibitor | 0.9308 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8833 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4799 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7992 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Non-substrate | 0.7778 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9536 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8658 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8607 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9357 |
| Non-inhibitor | 0.9206 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8636 |
| Fish Toxicity | High FHMT | 0.6848 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6227 |
| Honey Bee Toxicity | Low HBT | 0.8237 |
| Biodegradation | Not ready biodegradable | 0.9897 |
| Acute Oral Toxicity | III | 0.7900 |
| Carcinogenicity (Three-class) | Non-required | 0.5505 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4573 | LogS |
| Caco-2 Permeability | 0.2864 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8564 | LD50, mol/kg |
| Fish Toxicity | 2.0516 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2697 | 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 |
|---|---|---|---|---|
Sulfaethidole |
ToxCast & Tox21 Chemicals |
Link |