2-Ethyl-5-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

Top

Internal ID	87f45647-5bfa-404c-953c-8e5738d3f75f
Taxonomy	Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name	2-ethyl-5-methylpyrazine
SMILES (Canonical)	CCC1=NC=C(N=C1)C
SMILES (Isomeric)	CCC1=NC=C(N=C1)C
InChI	InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3
InChI Key	OXCKCFJIKRGXMM-UHFFFAOYSA-N
Popularity	103 references in papers

Physical and Chemical Properties

Top

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

Top

13360-64-0

Pyrazine, 2-ethyl-5-methyl-

2-Methyl-5-ethylpyrazine

5-ethyl-2-methylpyrazine

2-Ethyl-5-methyl pyrazine

FEMA No. 3154

BRN 0956719

2,5-Methylethylpyrazine

EINECS 236-416-6

2-Ethyl-5-methylpyrazine, 9CI, 8CI

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7840	78.40%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5722	57.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9631	96.31%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8002	80.02%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.7104	71.04%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.9234	92.34%
CYP2C9 inhibition	-	0.9707	97.07%
CYP2C19 inhibition	-	0.9447	94.47%
CYP2D6 inhibition	-	0.8790	87.90%
CYP1A2 inhibition	+	0.6886	68.86%
CYP2C8 inhibition	-	0.9582	95.82%
CYP inhibitory promiscuity	-	0.8883	88.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.5569	55.69%
Eye irritation	+	0.9857	98.57%
Skin irritation	+	0.7501	75.01%
Skin corrosion	+	0.5238	52.38%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5508	55.08%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.5354	53.54%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6714	67.14%
Acute Oral Toxicity (c)	III	0.8384	83.84%
Estrogen receptor binding	-	0.9468	94.68%
Androgen receptor binding	-	0.9254	92.54%
Thyroid receptor binding	-	0.8351	83.51%
Glucocorticoid receptor binding	-	0.9223	92.23%
Aromatase binding	-	0.8568	85.68%
PPAR gamma	-	0.9331	93.31%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.8849	88.49%

Targets

Top

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
CHEMBL202	P00374	Dihydrofolate reductase	91.29%	89.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.25%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.96%	93.65%
CHEMBL230	P35354	Cyclooxygenase-2	87.13%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.49%	92.68%
CHEMBL2581	P07339	Cathepsin D	80.70%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.23%	90.00%

Plants that contains it

Top

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.