Sulfamethoxypyridazine
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Basic Info
| FADB-China ID | C0321 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfamethoxypyridazine |
| Molecular Chinese Name | 磺胺甲氧哒嗪 |
| 2D Structure | |
| CAS Number | 80-35-3 |
| PubChem CID | 5330 |
| Formula | C11H12N4O3S |
| IUPAC Name | 4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide |
| InChI Key | VLYWMPOKSSWJAL-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) |
| Canonical SMILES | COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | COC1=NN=C(C=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 |
80-35-3
Sulphamethoxypyridazine
Sulfapyridazine
Sulfalex
Midicel
Spofadazine
Sulfdurazin
Longin
Sulfamethoxypyridazine
Sulfametoxipiridazine
|
| 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 | 376 |
| Monoisotopic Mass | 280.06301144 |
| Exact Mass | 280.06301144 |
| XLogP | 0.3 |
| 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+ | 0.8178 |
| Human Intestinal Absorption | HIA+ | 0.9857 |
| Caco-2 Permeability | Caco2+ | 0.5401 |
| P-glycoprotein Substrate | Non-substrate | 0.7596 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8803 |
| Non-inhibitor | 0.9818 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8979 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5657 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6949 |
| CYP450 2D6 Substrate | Non-substrate | 0.8866 |
| CYP450 3A4 Substrate | Non-substrate | 0.7066 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7612 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9611 |
| Non-inhibitor | 0.8328 | |
| AMES Toxicity | Non AMES toxic | 0.7300 |
| Carcinogens | Non-carcinogens | 0.8187 |
| Fish Toxicity | Low FHMT | 0.6442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6134 |
| Honey Bee Toxicity | Low HBT | 0.7989 |
| Biodegradation | Not ready biodegradable | 0.9960 |
| Acute Oral Toxicity | III | 0.8004 |
| Carcinogenicity (Three-class) | Non-required | 0.5426 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2173 | LogS |
| Caco-2 Permeability | 0.9459 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9787 | LD50, mol/kg |
| Fish Toxicity | 1.9225 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2510 | 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) |