2-METHOXY-3(5 AND 6)-ISOPROPYLPYRAZINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-METHOXY-3(5 AND 6)-ISOPROPYLPYRAZINE |
| FEMA Number | 3358 |
| CAS Reg.No.(or other ID) | 56891-99-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92558 |
| IUPAC Name | 2-methoxy-5-propan-2-ylpyrazine |
| InChI | InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3 |
| InChI Key | GSVQZEKWEURMLP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CN=C(C=N1)OC |
| Molecular Formula | C8H12N2O |
| Wikipedia | 2-isopropyl-5-methoxypyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 117.0 |
| 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 U i A A U A A 7 c A g G Y E B A g Q A V A A A A A A D Q Q A A A A A A 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 A A A A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 152.095 |
| Exact Mass | 152.095 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9760 |
| Human Intestinal Absorption | HIA+ | 0.9798 |
| Caco-2 Permeability | Caco2+ | 0.6149 |
| P-glycoprotein Substrate | Non-substrate | 0.6658 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9305 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9067 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8161 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8241 |
| CYP450 2D6 Substrate | Non-substrate | 0.6713 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5177 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9763 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9688 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8472 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9334 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9140 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9872 |
| Non-inhibitor | 0.9464 | |
| AMES Toxicity | Non AMES toxic | 0.8307 |
| Carcinogens | Non-carcinogens | 0.9484 |
| Fish Toxicity | Low FHMT | 0.8620 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8543 |
| Honey Bee Toxicity | High HBT | 0.5739 |
| Biodegradation | Not ready biodegradable | 0.9776 |
| Acute Oral Toxicity | III | 0.7029 |
| Carcinogenicity (Three-class) | Non-required | 0.6620 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1584 | LogS |
| Caco-2 Permeability | 1.5447 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1774 | LD50, mol/kg |
| Fish Toxicity | 2.2736 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1649 | 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