Sulfamonomethoxine
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Basic Info
| FADB-China ID | C0317 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfamonomethoxine |
| Molecular Chinese Name | 磺胺-6-甲氧嘧啶 |
| 2D Structure | |
| CAS Number | 1220-83-3 |
| PubChem CID | 5332 |
| Formula | C11H12N4O3S |
| IUPAC Name | 4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide |
| InChI Key | WMPXPUYPYQKQCX-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) |
| Canonical SMILES | COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | COC1=NC=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 |
Sulfamonomethoxine
1220-83-3
Sulfamonomethoxin
Daimeton
Sulfamonometoxina
Sulfamonomethoxinum
4-Amino-N-(6-methoxy-4-pyrimidinyl)benzenesulfonamide
DS-36
Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)-
4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:37 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 280.31 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 376 |
| Monoisotopic Mass | 280.06301144 |
| Exact Mass | 280.06301144 |
| XLogP | 0.8 |
| 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+ | 0.9027 |
| Human Intestinal Absorption | HIA+ | 0.9866 |
| Caco-2 Permeability | Caco2+ | 0.5465 |
| P-glycoprotein Substrate | Non-substrate | 0.8436 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8865 |
| Non-inhibitor | 0.9646 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8883 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5512 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6512 |
| CYP450 2D6 Substrate | Non-substrate | 0.8995 |
| CYP450 3A4 Substrate | Non-substrate | 0.7052 |
| 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 | 0.6289 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9812 |
| Non-inhibitor | 0.8329 | |
| AMES Toxicity | Non AMES toxic | 0.7762 |
| Carcinogens | Non-carcinogens | 0.8819 |
| Fish Toxicity | Low FHMT | 0.7212 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5564 |
| Honey Bee Toxicity | Low HBT | 0.7890 |
| Biodegradation | Not ready biodegradable | 0.9947 |
| Acute Oral Toxicity | IV | 0.6259 |
| Carcinogenicity (Three-class) | Non-required | 0.5231 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7165 | LogS |
| Caco-2 Permeability | 0.9850 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4789 | LD50, mol/kg |
| Fish Toxicity | 2.0355 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2599 | 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) |