2-Ethyl-6-methylpyrazine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7715e44b-8591-474b-85c3-fc8401c2ebf6
Taxonomy	Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name	2-ethyl-6-methylpyrazine
SMILES (Canonical)	CCC1=NC(=CN=C1)C
SMILES (Isomeric)	CCC1=NC(=CN=C1)C
InChI	InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
InChI Key	RAFHQTNQEZECFL-UHFFFAOYSA-N
Popularity	85 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₀N₂
Molecular Weight	122.17 g/mol
Exact Mass	122.084398327 g/mol
Topological Polar Surface Area (TPSA)	25.80 Å²
XlogP	1.00
Atomic LogP (AlogP)	1.35
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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13925-03-6

Pyrazine, 2-ethyl-6-methyl-

2-Methyl-6-ethylpyrazine

2,6-Methylethylpyrazine

UNII-A9BL9OKQ7T

A9BL9OKQ7T

2-ethyl-6-methyl pyrazine

Pyrazine, 6-ethyl-2-methyl

EINECS 237-692-0

PYRAZINE,2-ETHYL-6-METHYL-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6731	67.31%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4906	49.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7697	76.97%
P-glycoprotein inhibitior	-	0.9902	99.02%
P-glycoprotein substrate	-	0.9540	95.40%
CYP3A4 substrate	-	0.7417	74.17%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.9552	95.52%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	-	0.9395	93.95%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	+	0.6661	66.61%
CYP2C8 inhibition	-	0.8851	88.51%
CYP inhibitory promiscuity	-	0.8795	87.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6404	64.04%
Eye corrosion	-	0.6038	60.38%
Eye irritation	+	0.9756	97.56%
Skin irritation	+	0.6885	68.85%
Skin corrosion	-	0.5219	52.19%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5596	55.96%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5322	53.22%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5871	58.71%
Acute Oral Toxicity (c)	III	0.8454	84.54%
Estrogen receptor binding	-	0.9526	95.26%
Androgen receptor binding	-	0.9435	94.35%
Thyroid receptor binding	-	0.8233	82.33%
Glucocorticoid receptor binding	-	0.9146	91.46%
Aromatase binding	-	0.8928	89.28%
PPAR gamma	-	0.9013	90.13%
Honey bee toxicity	-	0.9473	94.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.8594	85.94%

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	96.77%	89.63%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.08%	93.65%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.11%	85.30%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.56%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.50%	96.09%
CHEMBL202	P00374	Dihydrofolate reductase	85.41%	89.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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