2-Vinylpyrazine

Details

• Internal ID: 541cfb98-e1f7-4dd5-98b7-02bb9d43b588
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2-ethenylpyrazine
• SMILES (Canonical): C=CC1=NC=CN=C1
• SMILES (Isomeric): C=CC1=NC=CN=C1
• InChI: InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
• InChI Key: KANZWHBYRHQMKZ-UHFFFAOYSA-N
• Popularity: 56 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆N₂
• Molecular Weight: 106.13 g/mol
• Exact Mass: 106.053098200 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 4177-16-6
• Vinylpyrazine
• 2-ethenylpyrazine
• Pyrazine, ethenyl-
• Pyrazine, vinyl-
• 2-VINYL PYRAZINE
• 2-Vinylpyrazine (stabilized with TBC)
• UNII-Y6TPK237O6
• Y6TPK237O6
• EINECS 224-045-2
• ethenylpyrazine
• vinyl pyrazine
• 2ethenylpyrazine
• 2-Vinylpyrazine, 97%
• PYRAZINE, 2-ETHENYL-
• SCHEMBL195894
• CHEMBL4559624
• DTXSID80194592
• MFCD00051591
• AKOS015892512
• AS-78336
• CS-0218038
• FT-0653800
• V0060
• EN300-98699
• 2-Vinylpyrazine, >/=98%,stabilized with TBC
• T72447
• A825652
• J-640184
• J-800185
• W-106296
• Q22027560

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.9208	92.08%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Nucleus	0.4443	44.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9550	95.50%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8860	88.60%
P-glycoprotein inhibitior	-	0.9890	98.90%
P-glycoprotein substrate	-	0.9802	98.02%
CYP3A4 substrate	-	0.7822	78.22%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.7875	78.75%
CYP3A4 inhibition	-	0.8521	85.21%
CYP2C9 inhibition	-	0.8877	88.77%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	+	0.5615	56.15%
CYP2C8 inhibition	-	0.7083	70.83%
CYP inhibitory promiscuity	-	0.8210	82.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	+	0.9160	91.60%
Eye irritation	+	0.9929	99.29%
Skin irritation	+	0.8750	87.50%
Skin corrosion	+	0.6706	67.06%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6865	68.65%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.7800	78.00%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5967	59.67%
Acute Oral Toxicity (c)	III	0.4946	49.46%
Estrogen receptor binding	-	0.8798	87.98%
Androgen receptor binding	-	0.9427	94.27%
Thyroid receptor binding	-	0.8109	81.09%
Glucocorticoid receptor binding	-	0.8358	83.58%
Aromatase binding	-	0.8632	86.32%
PPAR gamma	-	0.8302	83.02%
Honey bee toxicity	-	0.6924	69.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.6095	60.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.20%	89.34%
CHEMBL2039	P27338	Monoamine oxidase B	86.82%	92.51%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.11%	93.10%
CHEMBL4208	P20618	Proteasome component C5	81.57%	90.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.99%	96.47%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.39%	91.38%
CHEMBL4439	P36897	TGF-beta receptor type I	80.13%	98.16%

Plants that contains it

• Prunus mume

Cross-Links

• PubChem: 77840
• NPASS: NPC92071