Iminoctadine
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Basic Info
| Common Name | Iminoctadine(F05705) |
| 2D Structure | |
| FRCD ID | F05705 |
| CAS Number | 13516-27-3 |
| PubChem CID | 3526 |
| Formula | C18H41N7 |
| IUPAC Name | 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine |
| InChI Key | RONFGUROBZGJKP-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25) |
| Canonical SMILES | C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N |
| Isomeric SMILES | C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N |
| Synonyms |
Iminoctadine
guazatine
Murbenine
Mitrol
Panolil
Guazatine [BSI:ISO]
Guazatine acetate salt
13516-27-3
Guazatine [ISO]
Caswell No. 471D
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Guanidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Guanidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 355.575 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 18 |
| Complexity | 302 |
| Monoisotopic Mass | 355.342 |
| Exact Mass | 355.342 |
| XLogP | 1.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.7387 |
| Human Intestinal Absorption | HIA+ | 0.9587 |
| Caco-2 Permeability | Caco2+ | 0.5138 |
| P-glycoprotein Substrate | Substrate | 0.5887 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9302 |
| Inhibitor | 0.5000 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6250 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7191 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8462 |
| CYP450 2D6 Substrate | Substrate | 0.5586 |
| CYP450 3A4 Substrate | Non-substrate | 0.8308 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6833 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9249 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9372 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9123 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9580 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9763 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6917 |
| Non-inhibitor | 0.9024 | |
| AMES Toxicity | Non AMES toxic | 0.7446 |
| Carcinogens | Non-carcinogens | 0.8876 |
| Fish Toxicity | Low FHMT | 0.7735 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6011 |
| Honey Bee Toxicity | Low HBT | 0.6381 |
| Biodegradation | Not ready biodegradable | 0.6658 |
| Acute Oral Toxicity | II | 0.7356 |
| Carcinogenicity (Three-class) | Non-required | 0.6112 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3553 | LogS |
| Caco-2 Permeability | 0.4084 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0428 | LD50, mol/kg |
| Fish Toxicity | 2.4741 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2811 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Hop | Japan | 0.02ppm | |||
| Japanese Radish,Leaves(Including Radish) | Japan | 0.1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.1ppm | |||
| Almond | Japan | 0.1ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Ginkgo Nut | Japan | 0.1ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm | |||
| Sunflower Seeds | Japan | 0.02ppm | |||
| Other Fruits | Japan | 0.5ppm | |||
| Date | Japan | 0.5ppm | |||
| Passion Fruit | Japan | 0.3ppm | |||
| Mango | Japan | 0.3ppm | |||
| Guava | Japan | 0.3ppm | |||
| Pineapple | Japan | 0.3ppm | |||
| Avocado | Japan | 0.3ppm |