Emeheterone

Details

• Internal ID: 3053812e-aee3-4e59-9ba6-0bd3a108b7a3
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines
• IUPAC Name: 3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
• InChI: InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)
• InChI Key: JXYUVGGSKHTJHO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈N₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.13174244 g/mol
• Topological Polar Surface Area (TPSA): 67.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 117333-12-7
• 3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
• orb1984201
• SCHEMBL29546665
• FS-8840
• F92915
• 2,5-Dibenzyl-6-methoxy-3-oxo-3,4-dihydropyrazine 1-oxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.6503	65.03%
Blood Brain Barrier	+	0.6355	63.55%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7363	73.63%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8132	81.32%
BSEP inhibitior	+	0.8422	84.22%
P-glycoprotein inhibitior	-	0.4949	49.49%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	-	0.5255	52.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.8124	81.24%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.5760	57.60%
CYP2D6 inhibition	-	0.8362	83.62%
CYP1A2 inhibition	-	0.5335	53.35%
CYP2C8 inhibition	-	0.7220	72.20%
CYP inhibitory promiscuity	+	0.5129	51.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9319	93.19%
Skin irritation	-	0.8001	80.01%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8589	85.89%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5673	56.73%
Acute Oral Toxicity (c)	III	0.6776	67.76%
Estrogen receptor binding	+	0.7361	73.61%
Androgen receptor binding	-	0.6263	62.63%
Thyroid receptor binding	+	0.5676	56.76%
Glucocorticoid receptor binding	+	0.7867	78.67%
Aromatase binding	+	0.5381	53.81%
PPAR gamma	+	0.6214	62.14%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5655	56.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.32%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.31%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.65%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.72%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14898343
• LOTUS: LTS0184997
• wikiData: Q104394283