Sulfisoxazole
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Basic Info
| FADB-China ID | C0319 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfisoxazole |
| Molecular Chinese Name | 磺胺甲基异噁唑 |
| 2D Structure | |
| CAS Number | 127-69-5 |
| PubChem CID | 5344 |
| Formula | C11H13N3O3S |
| IUPAC Name | 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide |
| InChI Key | NHUHCSRWZMLRLA-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 |
| Canonical SMILES | CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:37 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 267.31 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 374 |
| Monoisotopic Mass | 267.06776247 |
| Exact Mass | 267.06776247 |
| XLogP | 1 |
| 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+ | 0.9382 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2- | 0.6046 |
| P-glycoprotein Substrate | Non-substrate | 0.8891 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9357 |
| Non-inhibitor | 0.9698 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9322 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5458 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8056 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7557 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9621 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9292 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9386 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8037 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9896 |
| Non-inhibitor | 0.9442 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7969 |
| Fish Toxicity | High FHMT | 0.5438 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5371 |
| Honey Bee Toxicity | Low HBT | 0.8323 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | IV | 0.6198 |
| Carcinogenicity (Three-class) | Non-required | 0.6930 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.8471 | LogS |
| Caco-2 Permeability | 0.8003 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4586 | LD50, mol/kg |
| Fish Toxicity | 2.2129 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2539 | 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 |
|---|---|---|---|---|
Sulfisoxazole acetal |
ToxCast & Tox21 Chemicals |
Link |