Sulfadiazine
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Basic Info
| FADB-China ID | C0312 |
| Substance Name | Sulfonamides |
| Substance Chinese Name | 磺胺类药物 |
| Molecular Name | Sulfadiazine |
| Molecular Chinese Name | 磺胺嘧啶 |
| 2D Structure | |
| CAS Number | 68-35-9 |
| PubChem CID | 5215 |
| Formula | C10H10N4O2S |
| IUPAC Name | 4-amino-N-pyrimidin-2-ylbenzenesulfonamide |
| InChI Key | SEEPANYCNGTZFQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) |
| Canonical SMILES | C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N |
| Isomeric SMILES | C1=CN=C(N=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 |
Sulfadiazine
Sulphadiazine
68-35-9
Sulfadiazin
Sulfazine
Sulfadiazene
Liquadiazine
Sulfapyrimidin
Adiazin
Sulfapyrimidine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:35 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 250.28 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 327 |
| Monoisotopic Mass | 250.05244675 |
| Exact Mass | 250.05244675 |
| XLogP | -0.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9383 |
| Human Intestinal Absorption | HIA+ | 0.9877 |
| Caco-2 Permeability | Caco2+ | 0.6988 |
| P-glycoprotein Substrate | Non-substrate | 0.9012 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9130 |
| Non-inhibitor | 0.9156 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8437 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5997 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8031 |
| CYP450 2D6 Substrate | Non-substrate | 0.9150 |
| CYP450 3A4 Substrate | Non-substrate | 0.7671 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9574 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9220 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9548 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9020 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8569 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9383 |
| Non-inhibitor | 0.8673 | |
| AMES Toxicity | Non AMES toxic | 0.9206 |
| Carcinogens | Non-carcinogens | 0.9393 |
| Fish Toxicity | Low FHMT | 0.8168 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6305 |
| Honey Bee Toxicity | Low HBT | 0.8407 |
| Biodegradation | Not ready biodegradable | 0.9973 |
| Acute Oral Toxicity | III | 0.6777 |
| Carcinogenicity (Three-class) | Non-required | 0.5084 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.1155 | LogS |
| Caco-2 Permeability | 1.1422 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8353 | LD50, mol/kg |
| Fish Toxicity | 2.0791 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2674 | 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 |
|---|---|---|---|---|
N4-Acetylsulfadiazin |
FRCD |
Link |
||
Sulfameter |
ToxCast & Tox21 Chemicals |
Link |
||
Sulfamethazine |
DrugBank, CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Sulfadimidine |
DrugBank, CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |