(3S,8aS)-3-methyl-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

Details

• Internal ID: 6e239efb-ff43-4c9f-b522-b0cb325eeb9a
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Phenylpiperazines
• IUPAC Name: (3S,8aS)-3-methyl-2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C14H16N2O2/c1-10-13(17)15-9-5-8-12(15)14(18)16(10)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t10-,12-/m0/s1
• InChI Key: FPCPQGHISRHYDY-JQWIXIFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O₂
• Molecular Weight: 244.29 g/mol
• Exact Mass: 244.121177757 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.9623	96.23%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7569	75.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5816	58.16%
BSEP inhibitior	-	0.6977	69.77%
P-glycoprotein inhibitior	-	0.9582	95.82%
P-glycoprotein substrate	-	0.8978	89.78%
CYP3A4 substrate	-	0.5592	55.92%
CYP2C9 substrate	-	0.8246	82.46%
CYP2D6 substrate	-	0.7949	79.49%
CYP3A4 inhibition	-	0.6191	61.91%
CYP2C9 inhibition	-	0.5656	56.56%
CYP2C19 inhibition	-	0.5751	57.51%
CYP2D6 inhibition	-	0.8597	85.97%
CYP1A2 inhibition	-	0.5383	53.83%
CYP2C8 inhibition	-	0.8983	89.83%
CYP inhibitory promiscuity	+	0.7640	76.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5831	58.31%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9740	97.40%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4292	42.92%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.8552	85.52%
skin sensitisation	-	0.9058	90.58%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.9055	90.55%
Nephrotoxicity	+	0.6586	65.86%
Acute Oral Toxicity (c)	III	0.7277	72.77%
Estrogen receptor binding	-	0.6775	67.75%
Androgen receptor binding	+	0.6707	67.07%
Thyroid receptor binding	-	0.6955	69.55%
Glucocorticoid receptor binding	+	0.5763	57.63%
Aromatase binding	-	0.6328	63.28%
PPAR gamma	-	0.5539	55.39%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.6825	68.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.52%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	93.59%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.51%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.49%	91.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.73%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163194710
• LOTUS: LTS0172216
• wikiData: Q104664590