2-METHOXY-3-(1-METHYLPROPYL)PYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHOXY-3-(1-METHYLPROPYL)PYRAZINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 24168-70-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520098 |
| IUPAC Name | 2-butan-2-yl-3-methoxypyrazine |
| InChI | InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3 |
| InChI Key | QMQDJVIJVPEQHE-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C1=NC=CN=C1OC |
| Molecular Formula | C9H14N2O |
| Wikipedia | 2-methoxy-3-(1-methylpropyl)pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.224 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 130.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z I A A A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H g A A A A A A D Q j B l g Y u h B I I F A C g A R R n R A Q A i C Q x c i A I U A A 9 c A g G Y E J E k A K V A C A E g A D Q Q A C Q A A A K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 166.111 |
| Exact Mass | 166.111 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9893 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.6849 |
| P-glycoprotein Substrate | Non-substrate | 0.6316 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8873 |
| Non-inhibitor | 0.9882 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9262 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7209 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8345 |
| CYP450 2D6 Substrate | Non-substrate | 0.6699 |
| CYP450 3A4 Substrate | Non-substrate | 0.5465 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9549 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9495 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7770 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9455 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7747 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9774 |
| Non-inhibitor | 0.9203 | |
| AMES Toxicity | Non AMES toxic | 0.7518 |
| Carcinogens | Non-carcinogens | 0.9367 |
| Fish Toxicity | Low FHMT | 0.7803 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8170 |
| Honey Bee Toxicity | Low HBT | 0.5485 |
| Biodegradation | Not ready biodegradable | 0.9875 |
| Acute Oral Toxicity | III | 0.6043 |
| Carcinogenicity (Three-class) | Non-required | 0.6092 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6650 | LogS |
| Caco-2 Permeability | 1.6629 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4602 | LD50, mol/kg |
| Fish Toxicity | 2.0557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0355 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxypyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxypyrazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
From ClassyFire