Sulfaphenazole
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Basic Info
| FADB-China ID | C0325 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfaphenazole |
| Molecular Chinese Name | 磺胺苯吡唑 |
| 2D Structure | |
| CAS Number | 526-08-9 |
| PubChem CID | 5335 |
| Formula | C15H14N4O2S |
| IUPAC Name | 4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide |
| InChI Key | QWCJHSGMANYXCW-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 |
| Canonical SMILES | C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N |
| Isomeric SMILES | C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Sulfaphenazole
Sulphaphenazole
526-08-9
Sulfabid
Plisulfan
Sulfafenazol
Sulfaphenazol
Sulfaphenazon
Depocid
Raziosulfa
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:40 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 451 |
| Monoisotopic Mass | 314.08374688 |
| Exact Mass | 314.08374688 |
| XLogP | 1.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9466 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5558 |
| P-glycoprotein Substrate | Non-substrate | 0.8991 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8958 |
| Non-inhibitor | 0.7623 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8586 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7047 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8948 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6159 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6835 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9548 |
| Non-inhibitor | 0.8109 | |
| AMES Toxicity | Non AMES toxic | 0.7824 |
| Carcinogens | Non-carcinogens | 0.8409 |
| Fish Toxicity | High FHMT | 0.9659 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6910 |
| Honey Bee Toxicity | Low HBT | 0.8784 |
| Biodegradation | Not ready biodegradable | 0.9925 |
| Acute Oral Toxicity | III | 0.6454 |
| Carcinogenicity (Three-class) | Non-required | 0.5910 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.3823 | LogS |
| Caco-2 Permeability | 0.7083 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1884 | LD50, mol/kg |
| Fish Toxicity | 1.6939 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4549 | 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) |