Tiopronin
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Basic Info
| Common Name | Tiopronin(F05741) |
| 2D Structure | |
| FRCD ID | F05741 |
| CAS Number | 1953-02-2 |
| PubChem CID | 5483 |
| Formula | C5H9NO3S |
| IUPAC Name | 2-(2-sulfanylpropanoylamino)acetic acid |
| InChI Key | YTGJWQPHMWSCST-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8) |
| Canonical SMILES | CC(C(=O)NCC(=O)O)S |
| Isomeric SMILES | CC(C(=O)NCC(=O)O)S |
| Synonyms |
tiopronin
1953-02-2
N-(2-Mercaptopropionyl)glycine
Acadione
Captimer
Thiopronine
Mucolysin
Capen
Thiopronin
Tiopronine
|
| Classifies |
Predicted: Animal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-alpha-amino acid - Carboxamide group - Secondary carboxylic acid amide - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 163.191 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 148 |
| Monoisotopic Mass | 163.03 |
| Exact Mass | 163.03 |
| XLogP | -0.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9590 |
| Human Intestinal Absorption | HIA+ | 0.8675 |
| Caco-2 Permeability | Caco2- | 0.7077 |
| P-glycoprotein Substrate | Non-substrate | 0.7443 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9552 |
| Non-inhibitor | 0.9794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9680 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6720 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6991 |
| CYP450 2D6 Substrate | Non-substrate | 0.8238 |
| CYP450 3A4 Substrate | Non-substrate | 0.7082 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9072 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8978 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9599 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9136 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9701 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9963 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8378 |
| Fish Toxicity | Low FHMT | 0.6894 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9818 |
| Honey Bee Toxicity | Low HBT | 0.6396 |
| Biodegradation | Ready biodegradable | 0.7521 |
| Acute Oral Toxicity | III | 0.8203 |
| Carcinogenicity (Three-class) | Non-required | 0.6773 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6832 | LogS |
| Caco-2 Permeability | 0.3383 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0682 | LD50, mol/kg |
| Fish Toxicity | 2.8300 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2048 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.02ppm | |||
| Cattle,Edible Offal | Japan | 0.1ppm | |||
| Cattle,Kidney | Japan | 0.1ppm | |||
| Cattle,Liver | Japan | 0.1ppm | |||
| Cattle,Fat | Japan | 0.1ppm | |||
| Cattle,Muscle | Japan | 0.1ppm |