2-Ethylquinoxaline

Details

• Internal ID: e5cf51b2-53fa-410e-90fd-d43b52c9dc0f
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines
• IUPAC Name: 2-ethylquinoxaline
• SMILES (Canonical): CCC1=NC2=CC=CC=C2N=C1
• SMILES (Isomeric): CCC1=NC2=CC=CC=C2N=C1
• InChI: InChI=1S/C10H10N2/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h3-7H,2H2,1H3
• InChI Key: KXSIUJJLRBAPGB-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂
• Molecular Weight: 158.20 g/mol
• Exact Mass: 158.084398327 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 2.00

Synonyms

• 29750-44-5
• ethylquinoxalin
• 2-Ethyl-quinoxaline
• SCHEMBL5792272
• DTXSID80494069
• KXSIUJJLRBAPGB-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.00%	93.10%
CHEMBL3524	P56524	Histone deacetylase 4	85.65%	92.97%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.53%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.26%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	83.20%	89.63%
CHEMBL2039	P27338	Monoamine oxidase B	82.96%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.65%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.87%	96.00%
CHEMBL202	P00374	Dihydrofolate reductase	81.20%	89.92%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.48%	96.67%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 12361187
• LOTUS: LTS0204675
• wikiData: Q82341164