Morantel Tartrate
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Basic Info
| Common Name | Morantel Tartrate(F05697) |
| 2D Structure | |
| FRCD ID | F05697 |
| CAS Number | 26155-31-7 |
| PubChem CID | 6433951 |
| Formula | C16H22N2O6S |
| IUPAC Name | (2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine |
| InChI Key | GGXQONWGCAQGNA-UUSVNAAPSA-N |
| InChI | InChI=1S/C12H16N2S.C4H6O6/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;5-1(3(7)8)2(6)4(9)10/h4-6,9H,3,7-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/b5-4+;/t;1-,2-/m.1/s1 |
| Canonical SMILES | CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(C(=O)O)O)(C(=O)O)O |
| Isomeric SMILES | CC1=C(SC=C1)/C=C/C2=NCCCN2C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
| Synonyms |
Morantel tartrate (USP)
MORANTEL TARTRATE
Paratect
Banminth II
Morantel (tartrate)
Morantel tartrate [USAN]
UNII-5WF7E9QC3F
26155-31-7
CP 12009-18
EINECS 247-481-5
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sugar acids and derivatives |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Beta-hydroxy acid - Sugar acid - Short-chain hydroxy acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Fatty acid - Hydropyrimidine - Imidolactam - 1,4,5,6-tetrahydropyrimidine - Hydroxy acid - Monosaccharide - Heteroaromatic compound - Thiophene - 1,2-diol - Secondary alcohol - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Alcohol - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.42 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 407 |
| Monoisotopic Mass | 370.12 |
| Exact Mass | 370.12 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7058 |
| Human Intestinal Absorption | HIA+ | 0.5185 |
| Caco-2 Permeability | Caco2- | 0.5512 |
| P-glycoprotein Substrate | Substrate | 0.8106 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9223 |
| Non-inhibitor | 0.9479 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6336 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4232 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7302 |
| CYP450 2D6 Substrate | Non-substrate | 0.7304 |
| CYP450 3A4 Substrate | Non-substrate | 0.5694 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7677 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8403 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7452 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9766 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9646 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9848 |
| Non-inhibitor | 0.8576 | |
| AMES Toxicity | Non AMES toxic | 0.6981 |
| Carcinogens | Non-carcinogens | 0.9392 |
| Fish Toxicity | High FHMT | 0.7675 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9599 |
| Honey Bee Toxicity | Low HBT | 0.7948 |
| Biodegradation | Not ready biodegradable | 0.5802 |
| Acute Oral Toxicity | III | 0.6034 |
| Carcinogenicity (Three-class) | Non-required | 0.6378 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1890 | LogS |
| Caco-2 Permeability | 0.2500 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6471 | LD50, mol/kg |
| Fish Toxicity | 1.5764 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6047 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | United States | 0.t required | |||
| Liver Of Goats | United States | 0.7ppm | |||
| Liver Of Cattle | United States | 0.7ppm |