Ametoctradin
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Basic Info
| Common Name | Ametoctradin(F06247) |
| 2D Structure | |
| FRCD ID | F06247 |
| CAS Number | 865318-97-4 |
| PubChem CID | 15604010 |
| Formula | C15H25N5 |
| IUPAC Name | 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
| InChI Key | GGKQIOFASHYUJZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 |
| Canonical SMILES | CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N |
| Isomeric SMILES | CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N |
| Synonyms |
5-Ethyl-6-octyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Ametoctradin
Initium
UNII-J84P40P7BV
BAS-650F
865318-97-4
J84P40P7BV
5-Ethyl-6-octyl-(1,2,4)triazolo(1,5-a)pyrimidin-7-ylamine
5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamine
SCHEMBL174682
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Triazolopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triazolopyrimidines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Triazolopyrimidine - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 275.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 273 |
| Monoisotopic Mass | 275.211 |
| Exact Mass | 275.211 |
| XLogP | 4.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9420 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5075 |
| P-glycoprotein Substrate | Substrate | 0.5550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7474 |
| Non-inhibitor | 0.8554 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6467 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3595 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9082 |
| CYP450 2D6 Substrate | Non-substrate | 0.8316 |
| CYP450 3A4 Substrate | Non-substrate | 0.5743 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5376 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8203 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7648 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8258 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7744 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8566 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6186 |
| Non-inhibitor | 0.8671 | |
| AMES Toxicity | Non AMES toxic | 0.5260 |
| Carcinogens | Non-carcinogens | 0.8719 |
| Fish Toxicity | High FHMT | 0.9895 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9813 |
| Honey Bee Toxicity | Low HBT | 0.8172 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.5391 |
| Carcinogenicity (Three-class) | Non-required | 0.5184 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1731 | LogS |
| Caco-2 Permeability | 0.9039 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7372 | LD50, mol/kg |
| Fish Toxicity | 1.2810 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5452 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Fat | 1016020 | European Union | 0.03* | 06/02/2018 |