6,7-DIHYDRO-2,3-DIMETHYL-5H-CYCLOPENTAPYRAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 6,7-DIHYDRO-2,3-DIMETHYL-5H-CYCLOPENTAPYRAZINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 38917-63-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6428802 |
| IUPAC Name | 2,3-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine |
| InChI | InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3 |
| InChI Key | AIKNQWWUQFXNAZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC2=C(CCC2)N=C1C |
| Molecular Formula | C9H12N2 |
| Wikipedia | 6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.209 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 131.0 |
| 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 C A i B F g A C g B I I E A C g A Q R g R A A A g C Q h E C A A G A A w U A g A Y E J A k A C U A A A g g A D I S A I Q 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 A Q A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 148.1 |
| Exact Mass | 148.1 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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+ | 0.9824 |
| Human Intestinal Absorption | HIA+ | 0.9872 |
| Caco-2 Permeability | Caco2+ | 0.5370 |
| P-glycoprotein Substrate | Non-substrate | 0.5205 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7541 |
| Non-inhibitor | 0.9872 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6888 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5591 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8661 |
| CYP450 2D6 Substrate | Non-substrate | 0.7683 |
| CYP450 3A4 Substrate | Non-substrate | 0.6193 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8326 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8978 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8127 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6582 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7379 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6901 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9279 |
| Non-inhibitor | 0.7972 | |
| AMES Toxicity | Non AMES toxic | 0.8610 |
| Carcinogens | Non-carcinogens | 0.9574 |
| Fish Toxicity | Low FHMT | 0.6705 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6666 |
| Honey Bee Toxicity | Low HBT | 0.6655 |
| Biodegradation | Not ready biodegradable | 0.9811 |
| Acute Oral Toxicity | III | 0.6752 |
| Carcinogenicity (Three-class) | Non-required | 0.6813 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6735 | LogS |
| Caco-2 Permeability | 1.2998 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3063 | LD50, mol/kg |
| Fish Toxicity | 1.9539 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4220 | 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