2-Ethyl-3,5-dimethylpyrazine

Details

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Internal ID 23750ea1-c468-4516-8a58-956819bfa479
Taxonomy Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name 2-ethyl-3,5-dimethylpyrazine
SMILES (Canonical) CCC1=NC=C(N=C1C)C
SMILES (Isomeric) CCC1=NC=C(N=C1C)C
InChI InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
InChI Key JZBCTZLGKSYRSF-UHFFFAOYSA-N
Popularity 147 references in papers

Physical and Chemical Properties

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Molecular Formula C8H12N2
Molecular Weight 136.19 g/mol
Exact Mass 136.100048391 g/mol
Topological Polar Surface Area (TPSA) 25.80 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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13925-07-0
3,5-Dimethyl-2-ethylpyrazine
Pyrazine, 2-ethyl-3,5-dimethyl-
27043-05-6
3-Ethyl-2,6-dimethylpyrazine
2,6-Dimethyl-3-ethylpyrazine
55031-15-7
FEMA 3150
2-ethyl-3,(5 or 6)-dimethylpyrazine
2-Ethyl-3,5-dimethyl pyrazine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Ethyl-3,5-dimethylpyrazine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.7062 70.62%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.5339 53.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9622 96.22%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8246 82.46%
P-glycoprotein inhibitior - 0.9862 98.62%
P-glycoprotein substrate - 0.8950 89.50%
CYP3A4 substrate - 0.6898 68.98%
CYP2C9 substrate - 0.6057 60.57%
CYP2D6 substrate - 0.7086 70.86%
CYP3A4 inhibition - 0.8809 88.09%
CYP2C9 inhibition - 0.9129 91.29%
CYP2C19 inhibition - 0.8288 82.88%
CYP2D6 inhibition - 0.8631 86.31%
CYP1A2 inhibition + 0.7412 74.12%
CYP2C8 inhibition - 0.8938 89.38%
CYP inhibitory promiscuity - 0.7911 79.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.6265 62.65%
Eye corrosion - 0.9193 91.93%
Eye irritation + 0.9577 95.77%
Skin irritation + 0.6526 65.26%
Skin corrosion - 0.6924 69.24%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5251 52.51%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6163 61.63%
Acute Oral Toxicity (c) II 0.7215 72.15%
Estrogen receptor binding - 0.9529 95.29%
Androgen receptor binding - 0.7816 78.16%
Thyroid receptor binding - 0.8414 84.14%
Glucocorticoid receptor binding - 0.9198 91.98%
Aromatase binding - 0.8658 86.58%
PPAR gamma - 0.9026 90.26%
Honey bee toxicity - 0.9445 94.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.5489 54.89%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL230 P35354 Cyclooxygenase-2 97.31% 89.63%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.78% 93.65%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.22% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.40% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.26% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.85% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.78% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 83.70% 94.75%
CHEMBL202 P00374 Dihydrofolate reductase 83.42% 89.92%
CHEMBL1827 O76074 Phosphodiesterase 5A 80.59% 99.55%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.30% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.06% 97.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Perilla frutescens

Cross-Links

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PubChem 26334
NPASS NPC112806
LOTUS LTS0196394
wikiData Q27287651