Thiourea dioxide
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Basic Info
| FADB-China ID | C0241 |
| Substance Name | Filling materials |
| Substance Chinese Name | 馅料原料 |
| Molecular Name | Thiourea dioxide |
| Molecular Chinese Name | 二氧化硫脲 |
| 2D Structure | |
| CAS Number | 1758-73-2 |
| PubChem CID | 61274 |
| Formula | CH4N2O2S |
| IUPAC Name | Amino(imino)methanesulfinic acid |
| InChI Key | FYOWZTWVYZOZSI-UHFFFAOYSA-N |
| InChI | InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5) |
| Canonical SMILES | C(=N)(N)S(=O)O |
| Isomeric SMILES | C(=N)(N)S(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve color |
| Molecular Synonyms |
Thiourea dioxide
1758-73-2
Formamidinesulfinic acid
Amino(imino)methanesulfinic acid
Formamidine sulfinic acid
Manofast
Thiourea S,S-dioxide
AMINOIMINOMETHANESULFINIC ACID
AIMSA
Methanesulfinic acid, aminoimino-
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.12 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 89.5 |
| Monoisotopic Mass | 107.99934855 |
| Exact Mass | 107.99934855 |
| XLogP | -1.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.7342 |
| Human Intestinal Absorption | HIA- | 0.8042 |
| Caco-2 Permeability | Caco2- | 0.6216 |
| P-glycoprotein Substrate | Non-substrate | 0.8803 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9634 |
| Non-inhibitor | 0.9965 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9219 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5214 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7078 |
| CYP450 2D6 Substrate | Non-substrate | 0.7985 |
| CYP450 3A4 Substrate | Non-substrate | 0.7783 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7361 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8428 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8627 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9769 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9329 |
| Non-inhibitor | 0.9334 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5489 |
| Fish Toxicity | Low FHMT | 0.8305 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6382 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.5102 |
| Carcinogenicity (Three-class) | Non-required | 0.6252 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.2476 | LogS |
| Caco-2 Permeability | -0.0409 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4471 | LD50, mol/kg |
| Fish Toxicity | 2.1469 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0070 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0097 |
| Food Image |  |
| Food Name | Bakery product |
| Food Chinese Name | 焙烤食品 |
| Food Type | Processed food |
| References | None |
References
| Title | DOI/PubMed/ISSN |
|---|