2,3-Diethylpyrazine

Details

• Internal ID: 1c0a1504-9b5f-48be-887b-17fe30015349
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2,3-diethylpyrazine
• InChI: InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
• InChI Key: GZXXANJCCWGCSV-UHFFFAOYSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• 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): 1.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Pyrazine, 2,3-diethyl-
• shoyu pyrazine
• FEMA No. 3136
• 2,3-Diethyl-pyrazine
• EINECS 239-800-1
• UNII-AD31A42VY0
• AD31A42VY0
• DTXSID6047101
• DTXCID4027101
• FEMA 3136
• 2,3-DIETHYLPYRAZINE [FHFI]
• 23-Diethyl-pyrazine
• RefChem:81632
• 239-800-1
• GZXXANJCCWGCSV-UHFFFAOYSA-N
• 15707-24-1
• MFCD00006151
• Pyrazine, diethyl-
• 2,3-Diethylpyrazine, 98%
• CHEMBL327303
• SCHEMBL1131513
• SCHEMBL4686333
• SCHEMBL11106776
• CHEBI:166525
• Tox21_301820
• SBB058452
• 2,3-Diethylpyrazine, >=98%, FG
• AKOS015838584
• NCGC00255463-01
• AC-16406
• AS-57714
• CAS-15707-24-1
• DB-019731
• CS-0196830
• D1581
• NS00012223
• ST51021254
• D89888
• 2,3-Diethylpyrazine, analytical reference material
• F240969
• Q27273877

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7456	74.56%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6295	62.95%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.9644	96.44%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8585	85.85%
P-glycoprotein inhibitior	-	0.9940	99.40%
P-glycoprotein substrate	-	0.9051	90.51%
CYP3A4 substrate	-	0.7997	79.97%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.8916	89.16%
CYP2C9 inhibition	-	0.9084	90.84%
CYP2C19 inhibition	-	0.7973	79.73%
CYP2D6 inhibition	-	0.8294	82.94%
CYP1A2 inhibition	+	0.7618	76.18%
CYP2C8 inhibition	-	0.9114	91.14%
CYP inhibitory promiscuity	-	0.7474	74.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6375	63.75%
Eye corrosion	-	0.8760	87.60%
Eye irritation	+	0.9437	94.37%
Skin irritation	+	0.6041	60.41%
Skin corrosion	-	0.7517	75.17%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4214	42.14%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.5346	53.46%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5368	53.68%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5632	56.32%
Acute Oral Toxicity (c)	III	0.8656	86.56%
Estrogen receptor binding	-	0.9489	94.89%
Androgen receptor binding	-	0.6999	69.99%
Thyroid receptor binding	-	0.7604	76.04%
Glucocorticoid receptor binding	-	0.9016	90.16%
Aromatase binding	-	0.8871	88.71%
PPAR gamma	-	0.8810	88.10%
Honey bee toxicity	-	0.9510	95.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4472	44.72%

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	91.67%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.28%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.30%	93.10%
CHEMBL202	P00374	Dihydrofolate reductase	82.22%	89.92%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.89%	93.65%
CHEMBL2581	P07339	Cathepsin D	80.13%	98.95%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 27458
• NPASS: NPC262236