2-Methylpyrazine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	33ea95e0-ae01-48f0-9bd3-b67c897eb7de
Taxonomy	Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name	2-methylpyrazine
SMILES (Canonical)	CC1=NC=CN=C1
SMILES (Isomeric)	CC1=NC=CN=C1
InChI	InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChI Key	CAWHJQAVHZEVTJ-UHFFFAOYSA-N
Popularity	563 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₆N₂
Molecular Weight	94.11 g/mol
Exact Mass	94.053098200 g/mol
Topological Polar Surface Area (TPSA)	25.80 Å²
XlogP	0.20
Atomic LogP (AlogP)	0.79
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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109-08-0

Methylpyrazine

Pyrazine, methyl-

Pyrazine, 2-methyl-

2-METHYL PYRAZINE

2-Methyl-1,4-diazine

2-methyl-pyrazine

FEMA No. 3309

methyl-pyrazine

CCRIS 2927

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.6939	69.39%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5825	58.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8683	86.83%
P-glycoprotein inhibitior	-	0.9915	99.15%
P-glycoprotein substrate	-	0.9706	97.06%
CYP3A4 substrate	-	0.8019	80.19%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	-	0.9333	93.33%
CYP2C9 inhibition	-	0.9770	97.70%
CYP2C19 inhibition	-	0.9748	97.48%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.5857	58.57%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	+	0.9278	92.78%
Eye irritation	+	0.9909	99.09%
Skin irritation	+	0.9269	92.69%
Skin corrosion	+	0.8051	80.51%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6879	68.79%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.5838	58.38%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.8434	84.34%
Estrogen receptor binding	-	0.9678	96.78%
Androgen receptor binding	-	0.9617	96.17%
Thyroid receptor binding	-	0.8436	84.36%
Glucocorticoid receptor binding	-	0.8836	88.36%
Aromatase binding	-	0.9162	91.62%
PPAR gamma	-	0.9087	90.87%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.9082	90.82%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.87%	93.65%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.18%	93.10%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.78%	97.36%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.69%	85.30%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.67%	96.47%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.51%	91.38%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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