Sulfatroxazole
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Basic Info
| Common Name | Sulfatroxazole(F06207) |
| 2D Structure | |
| FRCD ID | F06207 |
| CAS Number | 23256-23-7 |
| PubChem CID | 31771 |
| Formula | C11H13N3O3S |
| IUPAC Name | 4-amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide |
| InChI Key | DAUFGBIKKGOPJA-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H13N3O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) |
| Canonical SMILES | CC1=C(ON=C1NS(=O)(=O)C2=CC=C(C=C2)N)C |
| Isomeric SMILES | CC1=C(ON=C1NS(=O)(=O)C2=CC=C(C=C2)N)C |
| Synonyms |
Sulfatroxazolum
4-amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
Sulfatroxazole
23256-23-7
UNII-ZXC0PT8FFS
ZXC0PT8FFS
CHEMBL26630
Sulfatroxazol
Sulfatroxazole [INN:BAN]
Sulfatroxazol [INN-Spanish]
|
| 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 - Organosulfonic acid amide - Imidolactam - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Primary amine - Organosulfur compound - Organopnictogen compound - Organic oxide - Organooxygen 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 | 267.303 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 374 |
| Monoisotopic Mass | 267.068 |
| Exact Mass | 267.068 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.8682 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5460 |
| P-glycoprotein Substrate | Non-substrate | 0.8865 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9210 |
| Non-inhibitor | 0.8597 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9273 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4572 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Non-substrate | 0.7558 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9105 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8217 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9486 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6425 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9347 |
| Non-inhibitor | 0.8777 | |
| AMES Toxicity | Non AMES toxic | 0.8674 |
| Carcinogens | Non-carcinogens | 0.7978 |
| Fish Toxicity | Low FHMT | 0.8838 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6344 |
| Honey Bee Toxicity | Low HBT | 0.8239 |
| Biodegradation | Not ready biodegradable | 0.9917 |
| Acute Oral Toxicity | IV | 0.5971 |
| Carcinogenicity (Three-class) | Non-required | 0.5743 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6016 | LogS |
| Caco-2 Permeability | 0.8759 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6502 | LD50, mol/kg |
| Fish Toxicity | 1.9181 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1581 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.1ppm | |||
| Pig,Edible Offal | Japan | 0.1ppm | |||
| Cattle,Edible Offal | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.1ppm | |||
| Pig,Kidney | Japan | 0.1ppm | |||
| Cattle,Kidney | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.1ppm | |||
| Pig,Liver | Japan | 0.1ppm | |||
| Cattle,Liver | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.1ppm | |||
| Pig,Fat | Japan | 0.1ppm | |||
| Cattle,Fat | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.1ppm | |||
| Pig,Muscle | Japan | 0.1ppm | |||
| Cattle,Muscle | Japan | 0.1ppm |