3-butan-2-yl-6-propan-2-yl-1H-pyrazin-2-one

Details

• Internal ID: ad6bf1c2-9624-4046-b75b-1fe1de7ab782
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 3-butan-2-yl-6-propan-2-yl-1H-pyrazin-2-one
• SMILES (Canonical): CCC(C)C1=NC=C(NC1=O)C(C)C
• SMILES (Isomeric): CCC(C)C1=NC=C(NC1=O)C(C)C
• InChI: InChI=1S/C11H18N2O/c1-5-8(4)10-11(14)13-9(6-12-10)7(2)3/h6-8H,5H2,1-4H3,(H,13,14)
• InChI Key: KZTSFJGGBVHWIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.141913202 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5250	52.50%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7659	76.59%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7408	74.08%
P-glycoprotein inhibitior	-	0.9635	96.35%
P-glycoprotein substrate	-	0.9107	91.07%
CYP3A4 substrate	-	0.6861	68.61%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8929	89.29%
CYP3A4 inhibition	-	0.9080	90.80%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.8114	81.14%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	+	0.7535	75.35%
CYP2C8 inhibition	-	0.9730	97.30%
CYP inhibitory promiscuity	-	0.7421	74.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6896	68.96%
Eye corrosion	-	0.9772	97.72%
Eye irritation	-	0.6471	64.71%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.9037	90.37%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5678	56.78%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7611	76.11%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5540	55.40%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	-	0.9117	91.17%
Androgen receptor binding	-	0.7825	78.25%
Thyroid receptor binding	+	0.5534	55.34%
Glucocorticoid receptor binding	-	0.8470	84.70%
Aromatase binding	-	0.8594	85.94%
PPAR gamma	-	0.8364	83.64%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	96.10%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	90.99%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.72%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	88.46%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.66%	88.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.40%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.34%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.10%	98.75%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.55%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.01%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062902
• LOTUS: LTS0232206
• wikiData: Q104170740