2-Ethylquinoxaline

Details

• Internal ID: e5cf51b2-53fa-410e-90fd-d43b52c9dc0f
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines
• IUPAC Name: 2-ethylquinoxaline
• 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: 11 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
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

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 (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7068	70.68%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5437	54.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9621	96.21%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6574	65.74%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.9329	93.29%
CYP3A4 substrate	-	0.6927	69.27%
CYP2C9 substrate	-	0.8204	82.04%
CYP2D6 substrate	+	0.3709	37.09%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	-	0.9116	91.16%
CYP2C19 inhibition	-	0.8548	85.48%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	+	0.9500	95.00%
CYP2C8 inhibition	+	0.5114	51.14%
CYP inhibitory promiscuity	+	0.5483	54.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7695	76.95%
Eye corrosion	-	0.9502	95.02%
Eye irritation	+	0.9897	98.97%
Skin irritation	+	0.5715	57.15%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4815	48.15%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.6677	66.77%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4842	48.42%
Acute Oral Toxicity (c)	III	0.7970	79.70%
Estrogen receptor binding	-	0.5084	50.84%
Androgen receptor binding	-	0.8304	83.04%
Thyroid receptor binding	-	0.6908	69.08%
Glucocorticoid receptor binding	-	0.8509	85.09%
Aromatase binding	-	0.6029	60.29%
PPAR gamma	-	0.6065	60.65%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.6159	61.59%

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