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 |