2-Isopropyl-3-methoxy-5-(1-methylpropyl)pyrazine

Details

• Internal ID: f5b62f17-a927-4c74-97a9-c6c87234b143
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines
• IUPAC Name: 5-butan-2-yl-3-methoxy-2-propan-2-ylpyrazine
• SMILES (Canonical): CCC(C)C1=CN=C(C(=N1)OC)C(C)C
• SMILES (Isomeric): CCC(C)C1=CN=C(C(=N1)OC)C(C)C
• InChI: InChI=1S/C12H20N2O/c1-6-9(4)10-7-13-11(8(2)3)12(14-10)15-5/h7-9H,6H2,1-5H3
• InChI Key: IPWGOVFXXCQJOX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.157563266 g/mol
• Topological Polar Surface Area (TPSA): 35.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL17867238
• 5-sec-Butyl-2-isopropyl-3-methoxypyrazine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.5776	57.76%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7894	78.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7798	77.98%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.8476	84.76%
CYP3A4 substrate	-	0.6438	64.38%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.6801	68.01%
CYP3A4 inhibition	-	0.9228	92.28%
CYP2C9 inhibition	-	0.9415	94.15%
CYP2C19 inhibition	-	0.7422	74.22%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	+	0.6972	69.72%
CYP2C8 inhibition	-	0.8190	81.90%
CYP inhibitory promiscuity	-	0.7825	78.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6297	62.97%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.6010	60.10%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.8965	89.65%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6605	66.05%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7651	76.51%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4573	45.73%
Acute Oral Toxicity (c)	III	0.6234	62.34%
Estrogen receptor binding	-	0.8929	89.29%
Androgen receptor binding	-	0.8327	83.27%
Thyroid receptor binding	+	0.6027	60.27%
Glucocorticoid receptor binding	-	0.8537	85.37%
Aromatase binding	-	0.8489	84.89%
PPAR gamma	-	0.8601	86.01%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.6508	65.08%

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	94.50%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.25%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	86.02%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.73%	92.68%
CHEMBL2535	P11166	Glucose transporter	82.41%	98.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.56%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.44%	94.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.34%	93.65%
CHEMBL4208	P20618	Proteasome component C5	80.94%	90.00%

Plants that contains it

• Dittrichia graveolens
• Dittrichia viscosa
• Schistostephium crataegifolium
• Stevia achalensis

Cross-Links

• PubChem: 11665628
• LOTUS: LTS0124320
• wikiData: Q105254995