2,6-Dimethylpyrazine

Details

• Internal ID: 3dc76c2d-1d4f-481e-85e4-166b08b6bfae
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2,6-dimethylpyrazine
• InChI: InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
• InChI Key: HJFZAYHYIWGLNL-UHFFFAOYSA-N
• Popularity: 334 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈N₂
• Molecular Weight: 108.14 g/mol
• Exact Mass: 108.068748264 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.6571	65.71%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6577	65.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8190	81.90%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9859	98.59%
CYP3A4 substrate	-	0.8181	81.81%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.9835	98.35%
CYP2C19 inhibition	-	0.9412	94.12%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.6575	65.75%
CYP2C8 inhibition	-	0.9556	95.56%
CYP inhibitory promiscuity	-	0.9356	93.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	+	0.8446	84.46%
Eye irritation	+	0.9918	99.18%
Skin irritation	+	0.8923	89.23%
Skin corrosion	+	0.6160	61.60%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6941	69.41%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5428	54.28%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5895	58.95%
Acute Oral Toxicity (c)	III	0.8125	81.25%
Estrogen receptor binding	-	0.9604	96.04%
Androgen receptor binding	-	0.9494	94.94%
Thyroid receptor binding	-	0.8123	81.23%
Glucocorticoid receptor binding	-	0.9109	91.09%
Aromatase binding	-	0.9061	90.61%
PPAR gamma	-	0.8943	89.43%
Honey bee toxicity	-	0.9714	97.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	-	0.8906	89.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.57%	85.30%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.61%	93.65%
CHEMBL2039	P27338	Monoamine oxidase B	85.53%	92.51%
CHEMBL230	P35354	Cyclooxygenase-2	83.97%	89.63%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 7938
• NPASS: NPC308698