8-Methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Details

• Internal ID: d56b9ce4-7509-4052-9e2a-ee7aa272f02b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 8-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C8H12N2O2/c1-5-2-3-10-6(11)4-9-8(12)7(5)10/h5,7H,2-4H2,1H3,(H,9,12)
• InChI Key: PMGPVTQHMNDJMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂N₂O₂
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.089877630 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.6024	60.24%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6184	61.84%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9591	95.91%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.6668	66.68%
CYP3A4 substrate	-	0.5215	52.15%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.9961	99.61%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.7812	78.12%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	-	0.9748	97.48%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.8435	84.35%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.8569	85.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7229	72.29%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9115	91.15%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4678	46.78%
Acute Oral Toxicity (c)	III	0.6692	66.92%
Estrogen receptor binding	-	0.9303	93.03%
Androgen receptor binding	-	0.6717	67.17%
Thyroid receptor binding	-	0.8511	85.11%
Glucocorticoid receptor binding	-	0.8582	85.82%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.8161	81.61%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.8121	81.21%

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	93.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.31%	94.66%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.45%	91.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.85%	93.04%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.98%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.47%	95.56%
CHEMBL228	P31645	Serotonin transporter	82.27%	95.51%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.94%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.41%	93.10%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.82%	92.12%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.34%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.15%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73102190
• LOTUS: LTS0252603
• wikiData: Q104195022