6-[hydroxy(phenyl)methyl]-5-methoxy-3-propan-2-yl-1H-pyrazin-2-one

Details

• Internal ID: dd2c8b16-0a4f-443c-81c9-f267f5736157
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines
• IUPAC Name: 6-[hydroxy(phenyl)methyl]-5-methoxy-3-propan-2-yl-1H-pyrazin-2-one
• SMILES (Canonical): CC(C)C1=NC(=C(NC1=O)C(C2=CC=CC=C2)O)OC
• SMILES (Isomeric): CC(C)C1=NC(=C(NC1=O)C(C2=CC=CC=C2)O)OC
• InChI: InChI=1S/C15H18N2O3/c1-9(2)11-14(19)16-12(15(17-11)20-3)13(18)10-7-5-4-6-8-10/h4-9,13,18H,1-3H3,(H,16,19)
• InChI Key: PDTASUAKSIEHPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₃
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.13174244 g/mol
• Topological Polar Surface Area (TPSA): 70.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	+	0.6365	63.65%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9232	92.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5076	50.76%
P-glycoprotein inhibitior	-	0.4892	48.92%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	-	0.5542	55.42%
CYP2C9 substrate	-	0.8045	80.45%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.7292	72.92%
CYP2C9 inhibition	-	0.9344	93.44%
CYP2C19 inhibition	-	0.5618	56.18%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	+	0.7160	71.60%
CYP2C8 inhibition	-	0.9248	92.48%
CYP inhibitory promiscuity	-	0.7876	78.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.6952	69.52%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9228	92.28%
Skin irritation	-	0.8840	88.40%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6539	65.39%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9272	92.72%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6236	62.36%
Acute Oral Toxicity (c)	III	0.6903	69.03%
Estrogen receptor binding	-	0.5219	52.19%
Androgen receptor binding	-	0.5843	58.43%
Thyroid receptor binding	+	0.6378	63.78%
Glucocorticoid receptor binding	+	0.6503	65.03%
Aromatase binding	+	0.7700	77.00%
PPAR gamma	-	0.6575	65.75%
Honey bee toxicity	-	0.9063	90.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5971	59.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.86%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.56%	99.23%
CHEMBL2535	P11166	Glucose transporter	91.40%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.65%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.75%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.46%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.31%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.48%	91.11%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	80.72%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065078
• LOTUS: LTS0207237
• wikiData: Q104194441