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

Details

• Internal ID: 38dd30a2-2fc3-4926-8b65-87d9c554e37a
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Phenylpiperazines
• IUPAC Name: 3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)13(17)11(14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16)
• InChI Key: KHLPKFYOHNHMPR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₂
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.105527694 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.8654	86.54%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8857	88.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5772	57.72%
BSEP inhibitior	-	0.8994	89.94%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.8615	86.15%
CYP3A4 substrate	-	0.6121	61.21%
CYP2C9 substrate	-	0.6265	62.65%
CYP2D6 substrate	-	0.7449	74.49%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.7739	77.39%
CYP2C19 inhibition	-	0.6865	68.65%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	+	0.5244	52.44%
CYP2C8 inhibition	-	0.8683	86.83%
CYP inhibitory promiscuity	-	0.6635	66.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7020	70.20%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9906	99.06%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.9267	92.67%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5785	57.85%
Acute Oral Toxicity (c)	II	0.5568	55.68%
Estrogen receptor binding	-	0.6636	66.36%
Androgen receptor binding	-	0.5432	54.32%
Thyroid receptor binding	-	0.7708	77.08%
Glucocorticoid receptor binding	-	0.6194	61.94%
Aromatase binding	-	0.5317	53.17%
PPAR gamma	-	0.5774	57.74%
Honey bee toxicity	-	0.9521	95.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5191	51.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	95.02%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.27%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	91.65%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.66%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.53%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.86%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.85%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.78%	92.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.95%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.74%	93.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.01%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 79940340
• LOTUS: LTS0016233
• wikiData: Q105141215