Sulfadimidine
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Basic Info
| FADB-China ID | C0056 |
| Substance Name | Sulfadimidine |
| Substance Chinese Name | 磺胺二甲嘧啶 |
| Molecular Name | Sulfadimidine |
| Molecular Chinese Name | 磺胺二甲嘧啶 |
| 2D Structure | |
| CAS Number | 57-68-1 |
| PubChem CID | 5327 |
| Formula | C12H14N4O2S |
| IUPAC Name | 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide |
| InChI Key | ASWVTGNCAZCNNR-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) |
| Canonical SMILES | CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C |
| Isomeric SMILES | CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Sulfadimidine
57-68-1
Sulfadimethyldiazine
Sulfadimerazine
Sulphamethazine
Sulphamezathine
Sulfadimezine
Sulphadimidine
Sulfamethazine
Sulfamezathine
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:53 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 278.33 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 377 |
| Monoisotopic Mass | 278.08374688 |
| Exact Mass | 278.08374688 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9275 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.6203 |
| P-glycoprotein Substrate | Non-substrate | 0.8692 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8880 |
| Non-inhibitor | 0.9281 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8643 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5854 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7791 |
| CYP450 2D6 Substrate | Non-substrate | 0.9090 |
| CYP450 3A4 Substrate | Non-substrate | 0.7382 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8639 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9661 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9481 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8112 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9434 |
| Non-inhibitor | 0.8515 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9182 |
| Fish Toxicity | Low FHMT | 0.8051 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5137 |
| Honey Bee Toxicity | Low HBT | 0.8386 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8266 |
| Carcinogenicity (Three-class) | Non-required | 0.4729 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4908 | LogS |
| Caco-2 Permeability | 1.1334 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1354 | LD50, mol/kg |
| Fish Toxicity | 2.0448 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2086 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0066 |
| Food Image |  |
| Food Name | Roast pork fillet |
| Food Chinese Name | 叉烧肉类 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fifth batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Sulfamerazine |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Sulfabromomethazine Sodium |
CAC Veterinary Drug |
Link |
||
N4-Acetyl-Sulfamethazin |
FRCD |
Link |
||
Sulfadiazine |
DrugBank, CAC Veterinary Drug |
Link |
||
Silver sulfadiazine |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Sulfaperin |
ToxCast & Tox21 Chemicals |
Link |
||
Silver sulfadiazine |
DrugBank, CAC Veterinary Drug, T3DB, ToxCast & Tox21 Chemicals |
Link |