Diminazene
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Basic Info
| Common Name | Diminazene(F05971) |
| 2D Structure | |
| FRCD ID | F05971 |
| CAS Number | 536-71-0 |
| PubChem CID | 2354 |
| Formula | C14H15N7 |
| IUPAC Name | 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide |
| InChI Key | XNYZHCFCZNMTFY-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20) |
| Canonical SMILES | C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N |
| Isomeric SMILES | C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N |
| Synonyms |
4,4'-(Diazoamino)benzamidine
DIMINAZENE
536-71-0
Diminazenum
Diminazeno
Diminazine
Diminazene [INN:BAN]
Diminazenum [INN-Latin]
Diminazeno [INN-Spanish]
UNII-Y5G36EEA5Z
|
| Classifies |
Predicted: Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylhydrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylhydrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylhydrazine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 281.323 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 390 |
| Monoisotopic Mass | 281.139 |
| Exact Mass | 281.139 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9385 |
| Human Intestinal Absorption | HIA+ | 0.8986 |
| Caco-2 Permeability | Caco2+ | 0.5696 |
| P-glycoprotein Substrate | Non-substrate | 0.7439 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9482 |
| Non-inhibitor | 0.9581 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7378 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4919 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7641 |
| CYP450 2D6 Substrate | Non-substrate | 0.8448 |
| CYP450 3A4 Substrate | Non-substrate | 0.7666 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5762 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8011 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7730 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7833 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5599 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9378 |
| Non-inhibitor | 0.9192 | |
| AMES Toxicity | AMES toxic | 0.9244 |
| Carcinogens | Carcinogens | 0.5924 |
| Fish Toxicity | High FHMT | 0.8656 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9913 |
| Honey Bee Toxicity | Low HBT | 0.7893 |
| Biodegradation | Not ready biodegradable | 0.9940 |
| Acute Oral Toxicity | II | 0.5535 |
| Carcinogenicity (Three-class) | Danger | 0.4484 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5311 | LogS |
| Caco-2 Permeability | 0.7748 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7762 | LD50, mol/kg |
| Fish Toxicity | 1.2123 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8406 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.15ppm | |||
| Cattle,Liver | Japan | 12ppm | |||
| Cattle,Fat | Japan | 0.5ppm | |||
| Cattle,Muscle | Japan | 0.5ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Piloting a livestock identification and traceability system in the northernTanzania-Narok-Nairobi trade route. | Trop Anim Health Prod | 2018 Feb | 28965304 |
| Prevalence of bovine trypanosomosis and assessment of trypanocidal drugresistance in tsetse infested and non-tsetse infested areas of NorthwestEthiopia. | Parasite Epidemiol Control | 2017 Feb 24 | 29774280 |
| Is trypanocidal drug resistance a threat for livestock health and production inendemic areas? Food for thoughts from Sahelian goats infected by Trypanosomavivax in Bobo Dioulasso (Burkina Faso). | Vet Parasitol | 2012 Dec 21 | 22858637 |
| In vitro antitrypanosomal activities of quassinoid compounds from the fruits of amedicinal plant, Brucea javanica. | Vet Parasitol | 2008 Dec 20 | 18986767 |
| Comparative pharmacokinetics of diminazene in lactating goats and sheep. | Zentralbl Veterinarmed A | 1999 Feb | 10085767 |
| The influence of supplementation with cotton seed cake on the resistance ofUgandan goats to primary and secondary challenges with Trypanosoma congolense andon their response to treatment. | Vet Parasitol | 1997 Jun | 9195711 |
| Disposition of diminazene aceturate (Berenil) in trypanosome-infected pregnantand lactating cows. | Vet Parasitol | 1995 Jun | 7571326 |