1-(1-Benzoylpiperidin-4-yl)pyrrolidine-2,5-dione

Details

• Internal ID: f3b5ca51-0dba-452f-bf0b-deec913314d8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives > 1-benzoylpiperidines
• IUPAC Name: 1-(1-benzoylpiperidin-4-yl)pyrrolidine-2,5-dione
• SMILES (Canonical): C1CN(CCC1N2C(=O)CCC2=O)C(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1CN(CCC1N2C(=O)CCC2=O)C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C16H18N2O3/c19-14-6-7-15(20)18(14)13-8-10-17(11-9-13)16(21)12-4-2-1-3-5-12/h1-5,13H,6-11H2
• InChI Key: BMBGMZGOEGQGFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂O₃
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.13174244 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6657	66.57%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8595	85.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9661	96.61%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5646	56.46%
BSEP inhibitior	+	0.5690	56.90%
P-glycoprotein inhibitior	-	0.8014	80.14%
P-glycoprotein substrate	-	0.8206	82.06%
CYP3A4 substrate	-	0.5568	55.68%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8087	80.87%
CYP3A4 inhibition	-	0.6882	68.82%
CYP2C9 inhibition	-	0.6820	68.20%
CYP2C19 inhibition	-	0.5102	51.02%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	-	0.9291	92.91%
CYP inhibitory promiscuity	-	0.8036	80.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5789	57.89%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.8399	83.99%
Skin irritation	-	0.7797	77.97%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3715	37.15%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6559	65.59%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7091	70.91%
Acute Oral Toxicity (c)	III	0.5754	57.54%
Estrogen receptor binding	-	0.6522	65.22%
Androgen receptor binding	-	0.6298	62.98%
Thyroid receptor binding	-	0.6881	68.81%
Glucocorticoid receptor binding	-	0.8529	85.29%
Aromatase binding	-	0.7618	76.18%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9746	97.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4284	42.84%

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	93.34%	95.56%
CHEMBL5332	Q13164	Mitogen-activated protein kinase 7	92.04%	92.64%
CHEMBL221	P23219	Cyclooxygenase-1	91.20%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.08%	93.04%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.05%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.40%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.15%	86.33%
CHEMBL2535	P11166	Glucose transporter	84.12%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.24%	96.09%
CHEMBL5028	O14672	ADAM10	82.36%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.00%	91.11%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 29923792
• NPASS: NPC96211