Fuberidazole
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Basic Info
| Common Name | Fuberidazole(F05806) |
| 2D Structure | |
| FRCD ID | F05806 |
| CAS Number | 3878-19-1 |
| PubChem CID | 19756 |
| Formula | C11H8N2O |
| IUPAC Name | 2-(furan-2-yl)-1H-benzimidazole |
| InChI Key | UYJUZNLFJAWNEZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) |
| Canonical SMILES | C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 |
| Isomeric SMILES | C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 |
| Synonyms |
FUBERIDAZOLE
3878-19-1
Fuberidatol
Fubridazole
Fuberidazol
Furidazol
Furidazole
Fuberisazol
Voronit
Voronite
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Benzenoid - Heteroaromatic compound - Imidazole - Furan - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.198 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 210 |
| Monoisotopic Mass | 184.064 |
| Exact Mass | 184.064 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.6752 |
| P-glycoprotein Substrate | Non-substrate | 0.7143 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9397 |
| Non-inhibitor | 0.7417 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8665 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.3525 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8586 |
| CYP450 2D6 Substrate | Non-substrate | 0.8698 |
| CYP450 3A4 Substrate | Non-substrate | 0.7899 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8016 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8548 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8868 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5876 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8856 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5109 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9191 |
| Non-inhibitor | 0.9295 | |
| AMES Toxicity | AMES toxic | 0.5937 |
| Carcinogens | Non-carcinogens | 0.9289 |
| Fish Toxicity | Low FHMT | 0.8094 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8216 |
| Honey Bee Toxicity | Low HBT | 0.5931 |
| Biodegradation | Not ready biodegradable | 0.8941 |
| Acute Oral Toxicity | III | 0.7924 |
| Carcinogenicity (Three-class) | Non-required | 0.6632 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1368 | LogS |
| Caco-2 Permeability | 1.0650 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5346 | LD50, mol/kg |
| Fish Toxicity | 1.6617 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4295 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Red mustards | 0251070 | European Union | 0.01* | 19/01/2017 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 19/01/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 19/01/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 19/01/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 19/01/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 19/01/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 19/01/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 19/01/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 19/01/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 19/01/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 19/01/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 19/01/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 19/01/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 19/01/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 19/01/2017 | |
| Macadamias | 0120070 | European Union | 0.01* | 19/01/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 19/01/2017 | |
| Pistachios | 0120100 | European Union | 0.01* | 19/01/2017 | |
| Walnuts | 0120110 | European Union | 0.01* | 19/01/2017 | |
| Others (2) | 0120990 | European Union | 0.01* | 19/01/2017 |