2-Isopentylpyrazine

Details

• Internal ID: a5f638d5-92d5-45d5-90d3-da3063bbbb2f
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2-(3-methylbutyl)pyrazine
• InChI: InChI=1S/C9H14N2/c1-8(2)3-4-9-7-10-5-6-11-9/h5-8H,3-4H2,1-2H3
• InChI Key: ILKAUWPPPOYQHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₂
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.115698455 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2-Isopentylpyrazine
• 40790-22-5
• ISOAMYL PYRAZINE
• 2-Isoamylpyrazine
• 3-Methylbutylpyrazine
• Isopentylpyrazine
• isopentyl pyrazine
• 2-Isopentylpyrazine #
• Pyrazine, (3-methylbutyl)
• SCHEMBL1829926
• ILKAUWPPPOYQHF-UHFFFAOYSA-N
• QBA79022
• MFCD00014613
• AKOS006281473
• AS-56715
• CS-0136644
• NS00113880
• A12502
• EN300-398854
• F618944
• Z1198147436

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.7769	77.69%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4744	47.44%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8861	88.61%
P-glycoprotein inhibitior	-	0.9919	99.19%
P-glycoprotein substrate	-	0.8439	84.39%
CYP3A4 substrate	-	0.6660	66.60%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7074	70.74%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9735	97.35%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8455	84.55%
CYP inhibitory promiscuity	-	0.9566	95.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6855	68.55%
Eye corrosion	-	0.7771	77.71%
Eye irritation	+	0.7624	76.24%
Skin irritation	+	0.7116	71.16%
Skin corrosion	+	0.5554	55.54%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4672	46.72%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	+	0.5060	50.60%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6898	68.98%
Acute Oral Toxicity (c)	III	0.6441	64.41%
Estrogen receptor binding	-	0.9326	93.26%
Androgen receptor binding	-	0.9133	91.33%
Thyroid receptor binding	-	0.7657	76.57%
Glucocorticoid receptor binding	-	0.8311	83.11%
Aromatase binding	-	0.8309	83.09%
PPAR gamma	-	0.9052	90.52%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6980	69.80%

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	94.83%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.59%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	89.02%	93.31%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.85%	94.80%
CHEMBL2885	P07451	Carbonic anhydrase III	88.64%	87.45%
CHEMBL202	P00374	Dihydrofolate reductase	87.98%	89.92%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.85%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.21%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	85.18%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.27%	93.65%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 521012
• NPASS: NPC178886