5H-5-METHYL-6,7-DIHYDROCYCLOPENTA(B)PYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5H-5-METHYL-6,7-DIHYDROCYCLOPENTA(B)PYRAZINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 23747-48-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 32065 |
| IUPAC Name | 5-methyl-6,7-dihydro-5H-cyclopenta[b]pyrazine |
| InChI | InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3 |
| InChI Key | YZEFQPIMXZVPKP-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2=NC=CN=C12 |
| Molecular Formula | C8H10N2 |
| Wikipedia | 5-methyl-6,7-dihydro-5H-cyclopentylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.182 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 124.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z A A A A A A A A A A A A A A A A A A A A A Y A A A A A s A A A A A A A A A F g B g A A A H A A A A A A A D Q j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A I W A A 4 c A g A Y E J A k A C U A A A g g A D I S A M Q A A A O A A A A A A A A A A A A A A A A A A A A A C A A A Q A Q A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 134.084 |
| Exact Mass | 134.084 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9886 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.5360 |
| P-glycoprotein Substrate | Substrate | 0.5160 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8413 |
| Non-inhibitor | 0.9845 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6544 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4497 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8285 |
| CYP450 2D6 Substrate | Non-substrate | 0.7013 |
| CYP450 3A4 Substrate | Non-substrate | 0.6574 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7937 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9004 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8743 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8208 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8961 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8394 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9589 |
| Non-inhibitor | 0.8898 | |
| AMES Toxicity | Non AMES toxic | 0.8355 |
| Carcinogens | Non-carcinogens | 0.9686 |
| Fish Toxicity | Low FHMT | 0.6278 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7259 |
| Honey Bee Toxicity | Low HBT | 0.6726 |
| Biodegradation | Not ready biodegradable | 0.9090 |
| Acute Oral Toxicity | III | 0.6010 |
| Carcinogenicity (Three-class) | Non-required | 0.7163 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0388 | LogS |
| Caco-2 Permeability | 1.3372 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1516 | LD50, mol/kg |
| Fish Toxicity | 1.9912 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6405 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire