Sulfameter
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Basic Info
| FADB-China ID | C0323 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfameter |
| Molecular Chinese Name | 磺胺对甲氧嘧啶 |
| 2D Structure | |
| CAS Number | 651-06-9 |
| PubChem CID | 5326 |
| Formula | C11H12N4O3S |
| IUPAC Name | 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide |
| InChI Key | GPTONYMQFTZPKC-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) |
| Canonical SMILES | COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | COC1=CN=C(N=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 |
Sulfameter
651-06-9
5-Methoxysulfadiazine
Sulfamethoxydiazine
Sulfametoxydiazine
Sulfamethoxine
Sulfametin
Sulfamethoxypyrimidine
Sulfametorine
Sulphamethoxydiazine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:39 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 280.31 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 368 |
| Monoisotopic Mass | 280.06301144 |
| Exact Mass | 280.06301144 |
| XLogP | 0.4 |
| 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+ | 0.7104 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.5662 |
| P-glycoprotein Substrate | Non-substrate | 0.8092 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8094 |
| Non-inhibitor | 0.9107 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6102 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7253 |
| CYP450 2D6 Substrate | Non-substrate | 0.8819 |
| CYP450 3A4 Substrate | Non-substrate | 0.6651 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8383 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5977 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9056 |
| Non-inhibitor | 0.7284 | |
| AMES Toxicity | Non AMES toxic | 0.6607 |
| Carcinogens | Non-carcinogens | 0.8743 |
| Fish Toxicity | Low FHMT | 0.6767 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5426 |
| Honey Bee Toxicity | Low HBT | 0.7710 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | IV | 0.6233 |
| Carcinogenicity (Three-class) | Non-required | 0.5163 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6421 | LogS |
| Caco-2 Permeability | 1.0558 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7003 | LD50, mol/kg |
| Fish Toxicity | 1.7912 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2125 | 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 |
|---|---|---|---|---|
Glycodiazine |
DrugBank, |
Link |