2,3-Dimethylpyrazine

Details

• Internal ID: f23ff74e-9e8f-4225-a4d9-7bdf9507572f
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2,3-dimethylpyrazine
• SMILES (Canonical): CC1=NC=CN=C1C
• SMILES (Isomeric): CC1=NC=CN=C1C
• InChI: InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
• InChI Key: OXQOBQJCDNLAPO-UHFFFAOYSA-N
• Popularity: 314 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

• 5910-89-4
• Pyrazine, 2,3-dimethyl-
• 2,3-Dimethyl-1,4-diazine
• 2,3-Dimethyl-pyrazine
• Pyrazine, dimethyl-
• FEMA No. 3271
• CCRIS 2928
• Dimethylpyrazine
• 2,3-Dimethylpyrazine (natural)
• 2,3-dimethyl pyrazine
• EINECS 227-630-0
• UNII-WHF7883D0V
• WHF7883D0V
• 25704-73-8
• Pirazina, 2,3-dimetil-
• 2,3-DIMETHLPYRAZINE
• 2,3-Dimethylpyrazine, 99%
• CHEMBL96425
• SCHEMBL151026
• DTXSID4064058
• SCHEMBL19919479
• FEMA 3271
• CHEBI:193606
• 2,3-DIMETHYLPYRAZINE [FCC]
• 2,3-DIMETHYLPYRAZINE [FHFI]
• MFCD00006144
• AKOS007930710
• AM87085
• CS-W016630
• LS-2693
• s12348
• AS-14037
• 2,3-Dimethylpyrazine, >=95%, FCC, FG
• D1525
• FT-0609727
• EN300-44307
• A832162
• 2,3-Dimethylpyrazine, analytical reference material
• Q27292638
• Z448248230
• InChI=1/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H
• 910-89-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5232	52.32%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.9857	98.57%
Subcellular localzation	Mitochondria	0.7431	74.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9791	97.91%
OATP1B3 inhibitior	+	0.9614	96.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7988	79.88%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9864	98.64%
CYP3A4 substrate	-	0.8184	81.84%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	-	0.8610	86.10%
CYP2C9 inhibition	-	0.9583	95.83%
CYP2C19 inhibition	-	0.7757	77.57%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	+	0.5456	54.56%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.8300	83.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6050	60.50%
Eye corrosion	-	0.6150	61.50%
Eye irritation	+	0.9879	98.79%
Skin irritation	+	0.8487	84.87%
Skin corrosion	-	0.6817	68.17%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6619	66.19%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.5431	54.31%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5792	57.92%
Acute Oral Toxicity (c)	III	0.8920	89.20%
Estrogen receptor binding	-	0.9605	96.05%
Androgen receptor binding	-	0.8840	88.40%
Thyroid receptor binding	-	0.7774	77.74%
Glucocorticoid receptor binding	-	0.9319	93.19%
Aromatase binding	-	0.8716	87.16%
PPAR gamma	-	0.9242	92.42%
Honey bee toxicity	-	0.9741	97.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
Fish aquatic toxicity	-	0.7465	74.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	89.31%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.07%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.42%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.58%	93.10%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 22201
• NPASS: NPC172522
• LOTUS: LTS0099511
• wikiData: Q27292638