2-Methyl-3-propylpyrazine

Details

• Internal ID: c61e2485-920e-47aa-95d1-9c88688d8faf
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2-methyl-3-propylpyrazine
• SMILES (Canonical): CCCC1=NC=CN=C1C
• SMILES (Isomeric): CCCC1=NC=CN=C1C
• InChI: InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
• InChI Key: XAWKNALRUSOTOY-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂N₂
• Molecular Weight: 136.19 g/mol
• Exact Mass: 136.100048391 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Pyrazine, 2-methyl-3-propyl-
• 2-Methyl-3-propyl-pyrazine
• 3-Propyl-2-methylpyrazine
• EINECS 240-121-8
• DTXSID8051758
• XAWKNALRUSOTOY-UHFFFAOYSA-
• RefChem:88101
• DTXCID1030313
• 240-121-8
• InChI=1/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
• XAWKNALRUSOTOY-UHFFFAOYSA-N
• 15986-80-8
• 2-Methyl-3-n-propylpyrazine
• 2-Propyl-3-methylpyrazine
• 3-Propyl-2-methyl pyrazine
• MFCD00010096
• methylpropylpyrazine
• 2-methyl-3-propyl pyrazine
• CHEMBL95176
• SCHEMBL294404
• SCHEMBL294405
• SCHEMBL31168157
• CHEBI:193646
• AKOS005256496
• AS-76021
• SY049142
• DB-116863
• M0841
• NS00053277
• D91392

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5852	58.52%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.3793	37.93%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7357	73.57%
P-glycoprotein inhibitior	-	0.9922	99.22%
P-glycoprotein substrate	-	0.8318	83.18%
CYP3A4 substrate	-	0.7020	70.20%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.9802	98.02%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.8105	81.05%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	+	0.7146	71.46%
CYP2C8 inhibition	-	0.8735	87.35%
CYP inhibitory promiscuity	-	0.8090	80.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6534	65.34%
Eye corrosion	-	0.9110	91.10%
Eye irritation	+	0.8876	88.76%
Skin irritation	+	0.5937	59.37%
Skin corrosion	-	0.7149	71.49%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5152	51.52%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6993	69.93%
Acute Oral Toxicity (c)	III	0.6239	62.39%
Estrogen receptor binding	-	0.9449	94.49%
Androgen receptor binding	-	0.8223	82.23%
Thyroid receptor binding	-	0.8208	82.08%
Glucocorticoid receptor binding	-	0.9309	93.09%
Aromatase binding	-	0.9249	92.49%
PPAR gamma	-	0.9190	91.90%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3963	39.63%

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	91.04%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.63%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.22%	93.65%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 85224
• NPASS: NPC40691
• LOTUS: LTS0061073
• wikiData: Q81984812