2-Acetylpyrazine

Details

• Internal ID: 57583e6a-861b-4c22-9d52-69b8a3fb37e1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-pyrazin-2-ylethanone
• SMILES (Canonical): CC(=O)C1=NC=CN=C1
• SMILES (Isomeric): CC(=O)C1=NC=CN=C1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
• InChI Key: DBZAKQWXICEWNW-UHFFFAOYSA-N
• Popularity: 160 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆N₂O
• Molecular Weight: 122.12 g/mol
• Exact Mass: 122.048012819 g/mol
• Topological Polar Surface Area (TPSA): 42.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 22047-25-2
• 2-ACETYLPYRAZINE
• Ethanone, 1-pyrazinyl-
• Methyl pyrazinyl ketone
• 1-(pyrazin-2-yl)ethanone
• 1-pyrazin-2-ylethanone
• 1-(pyrazin-2-yl)ethan-1-one
• 1-Pyrazinylethanone
• Ketone, methyl pyrazinyl
• Pyrazin-1-ylethan-1-one
• Ethanone, 1-(2-pyrazinyl)-
• 1-pyrazin-2-yl-ethanone
• MFCD00006134
• Ethanone, l-pyrazinyl-
• Pyrazine der.
• 1-Pyrazin-2-ylethan-1-one
• FEMA No. 3126
• 1-(2-Pyrazinyl)ethanone
• GR391IBU5C
• DTXSID5047085
• NSC-72374
• 2-acetyl pyrazine
• EINECS 244-753-5
• 1-pyrazinyl-ethanone
• NSC 72374
• L-Pyrazinyl-Ethanone
• Acetylpyrazine, 97%
• 2-acetyl-1,4-diazine
• AI3-34445
• 1-Pyrazin-2-ylmethanone
• UNII-GR391IBU5C
• 1-(2-pyrazinyl)-ethanone
• 1-(pyrazin-2-yl)-ethanone
• SCHEMBL78340
• 1-(2-Pyrazinyl)ethanone #
• ACETYLPYRAZINE [FHFI]
• 1-(2-pyrazinyl)-1-ethanone
• 2-ACETYLPYRAZINE [FCC]
• CHEMBL3188662
• DTXCID3027085
• FEMA 3126
• METHYL 2-PYRAZINYL KETONE
• CHEBI:145236
• BCP29214
• NSC72374
• Tox21_302309
• AC7524
• BBL037027
• s6261
• STL560136
• AKOS000265506
• AB00602
• AC-3203
• CS-W007692
• HY-W007692
• PS-5458
• 2-Acetylpyrazine, >=99%, FCC, FG
• NCGC00256085-01
• SY004986
• CAS-22047-25-2
• A0988
• AM20070441
• FT-0610980
• EN300-67311
• A19555
• Q-100279
• Q15726062
• F2158-1508
• Z513735920
• 2-Acetylpyrazine pound>>1-Pyrazinylethanone pound>>1-pyrazin-2-yl-ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.5094	50.94%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8527	85.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9697	96.97%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8679	86.79%
P-glycoprotein inhibitior	-	0.9916	99.16%
P-glycoprotein substrate	-	0.9671	96.71%
CYP3A4 substrate	-	0.7632	76.32%
CYP2C9 substrate	-	0.5577	55.77%
CYP2D6 substrate	-	0.8390	83.90%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.9870	98.70%
CYP2C19 inhibition	-	0.9597	95.97%
CYP2D6 inhibition	-	0.9817	98.17%
CYP1A2 inhibition	+	0.6157	61.57%
CYP2C8 inhibition	-	0.8988	89.88%
CYP inhibitory promiscuity	-	0.8931	89.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7191	71.91%
Eye corrosion	-	0.8240	82.40%
Eye irritation	+	0.9827	98.27%
Skin irritation	+	0.7290	72.90%
Skin corrosion	-	0.7603	76.03%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7179	71.79%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.7559	75.59%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6141	61.41%
Acute Oral Toxicity (c)	III	0.8251	82.51%
Estrogen receptor binding	-	0.9822	98.22%
Androgen receptor binding	-	0.9461	94.61%
Thyroid receptor binding	-	0.7850	78.50%
Glucocorticoid receptor binding	-	0.9335	93.35%
Aromatase binding	-	0.8721	87.21%
PPAR gamma	-	0.9420	94.20%
Honey bee toxicity	-	0.9545	95.45%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9788	97.88%

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	93.36%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.33%	93.65%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.29%	89.34%
CHEMBL4208	P20618	Proteasome component C5	85.10%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.37%	93.10%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.34%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.03%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	81.94%	94.73%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 30914
• LOTUS: LTS0140347
• wikiData: Q15726062