Oxibendazole
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Basic Info
| Common Name | Oxibendazole(F05810) |
| 2D Structure | |
| FRCD ID | F05810 |
| CAS Number | 20559-55-1 |
| PubChem CID | 4622 |
| Formula | C12H15N3O3 |
| IUPAC Name | methyl N-(6-propoxy-1H-benzimidazol-2-yl)carbamate |
| InChI Key | RAOCRURYZCVHMG-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) |
| Canonical SMILES | CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC |
| Isomeric SMILES | CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC |
| Synonyms |
20559-55-1
Oxibendazolum
Oxibendazole
Loditac
Filaribits Plus
Anthelcide EQ
Oxibendazolo
Oxibendazolum [INN-Latin]
Oxibendazolo [INN-Spanish]
UNII-022N12KJ0X
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | 2-benzimidazolylcarbamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-benzimidazolylcarbamic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-benzimidazolylcarbamic acid ester - Alkyl aryl ether - Benzenoid - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 249.27 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 288 |
| Monoisotopic Mass | 249.111 |
| Exact Mass | 249.111 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9398 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2- | 0.6343 |
| P-glycoprotein Substrate | Non-substrate | 0.5548 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8365 |
| Non-inhibitor | 0.9136 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8413 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6757 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8287 |
| CYP450 2D6 Substrate | Non-substrate | 0.6486 |
| CYP450 3A4 Substrate | Non-substrate | 0.5155 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7580 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8965 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7517 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8081 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9171 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8601 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8784 |
| Non-inhibitor | 0.8975 | |
| AMES Toxicity | Non AMES toxic | 0.7022 |
| Carcinogens | Non-carcinogens | 0.9435 |
| Fish Toxicity | High FHMT | 0.7429 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9761 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.9896 |
| Acute Oral Toxicity | III | 0.5951 |
| Carcinogenicity (Three-class) | Non-required | 0.5413 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5746 | LogS |
| Caco-2 Permeability | 0.8647 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6303 | LD50, mol/kg |
| Fish Toxicity | 1.2933 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5436 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Honey | Japan | 0.03ppm | |||
| Other Aquatic Animal | Japan | 0.03ppm | |||
| Crustaceans | Japan | 0.03ppm | |||
| Shelled Molluscas | Japan | 0.03ppm | |||
| Other Fish | Japan | 0.03ppm | |||
| Perciformes | Japan | 0.03ppm | |||
| Anguilliformes | Japan | 0.03ppm | |||
| Salmoniformes | Japan | 0.03ppm | |||
| Other Poultry,Eggs | Japan | 0.03ppm | |||
| Chicken,Eggs | Japan | 0.03ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.03ppm | |||
| Chicken,Edible Offal | Japan | 0.03ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.03ppm | |||
| Chicken,Kidney | Japan | 0.03ppm | |||
| Other Poultry Animals,Liver | Japan | 0.03ppm | |||
| Chicken,Liver | Japan | 0.03ppm | |||
| Other Poultry Animals,Fat | Japan | 0.03ppm | |||
| Chicken,Fat | Japan | 0.03ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.03ppm | |||
| Chicken,Muscle | Japan | 0.03ppm |