Sulfaethoxypyridazine
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Basic Info
| Common Name | Sulfaethoxypyridazine(F06149) |
| 2D Structure | |
| FRCD ID | F06149 |
| CAS Number | 963-14-4 |
| PubChem CID | 13755 |
| Formula | C12H14N4O3S |
| IUPAC Name | 4-amino-N-(6-ethoxypyridazin-3-yl)benzenesulfonamide |
| InChI Key | FFJIWWBSBCOKLS-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16) |
| Canonical SMILES | CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Synonyms |
N1-(6-Ethoxypyridazin-3-yl)sulphanilamide
SULFAETHOXYPYRIDAZINE
Cysul
963-14-4
UNII-880RIW1DED
EINECS 213-514-7
BRN 0286161
880RIW1DED
N(sup 1)-(6-Ethoxy-3-pyridazinyl)sulfanilamide
NCGC00181916-01
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminobenzenesulfonamides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Alkyl aryl ether - Pyridazine - Organosulfonic acid amide - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Organoheterocyclic compound - Ether - Azacycle - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 294.329 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Complexity | 390 |
| Monoisotopic Mass | 294.079 |
| Exact Mass | 294.079 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.8580 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2- | 0.5382 |
| P-glycoprotein Substrate | Non-substrate | 0.7247 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8354 |
| Non-inhibitor | 0.9774 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8936 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5584 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7236 |
| CYP450 2D6 Substrate | Non-substrate | 0.8641 |
| CYP450 3A4 Substrate | Non-substrate | 0.6917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7801 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6903 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8922 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6608 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7197 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6947 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9592 |
| Non-inhibitor | 0.8488 | |
| AMES Toxicity | Non AMES toxic | 0.7122 |
| Carcinogens | Non-carcinogens | 0.7435 |
| Fish Toxicity | Low FHMT | 0.5611 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5612 |
| Honey Bee Toxicity | Low HBT | 0.7482 |
| Biodegradation | Not ready biodegradable | 0.9953 |
| Acute Oral Toxicity | III | 0.7177 |
| Carcinogenicity (Three-class) | Non-required | 0.5413 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5329 | LogS |
| Caco-2 Permeability | 0.8798 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1434 | LD50, mol/kg |
| Fish Toxicity | 1.8390 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2519 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Edible Tissues Of Cattle | United States | 0.1ppm | |||
| Milk | Japan | 0.01ppm | |||
| Pig,Edible Offal | Japan | 0.1ppm | |||
| Cattle,Edible Offal | Japan | 0.1ppm | |||
| Pig,Kidney | Japan | 0.1ppm | |||
| Cattle,Kidney | Japan | 0.1ppm | |||
| Pig,Liver | Japan | 0.1ppm | |||
| Cattle,Liver | Japan | 0.1ppm | |||
| Pig,Fat | Japan | 0.1ppm | |||
| Cattle,Fat | Japan | 0.1ppm | |||
| Pig,Muscle | Japan | 0.1ppm | |||
| Cattle,Muscle | Japan | 0.1ppm |