N-[(3S)-2-oxopiperidin-3-yl]acetamide

Details

• Internal ID: 2f0a1b48-e0f5-4e7a-bc9b-4ef0e5221876
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(3S)-2-oxopiperidin-3-yl]acetamide
• InChI: InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1
• InChI Key: NXGOJJKVSDOOGU-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂N₂O₂
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.089877630 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Acetamide, N-(2-oxo-3-piperidinyl)-, (S)-
• SCHEMBL4074289

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9093	90.93%
Caco-2	-	0.6625	66.25%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5560	55.60%
OATP2B1 inhibitior	-	0.8379	83.79%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9667	96.67%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.7127	71.27%
CYP3A4 substrate	-	0.5835	58.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.9786	97.86%
CYP2C9 inhibition	-	0.9463	94.63%
CYP2C19 inhibition	-	0.9350	93.50%
CYP2D6 inhibition	-	0.9811	98.11%
CYP1A2 inhibition	-	0.9628	96.28%
CYP2C8 inhibition	-	0.9850	98.50%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6973	69.73%
Eye corrosion	-	0.9334	93.34%
Eye irritation	-	0.5249	52.49%
Skin irritation	-	0.7335	73.35%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6414	64.14%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9114	91.14%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.6813	68.13%
Estrogen receptor binding	-	0.9269	92.69%
Androgen receptor binding	-	0.8355	83.55%
Thyroid receptor binding	-	0.8069	80.69%
Glucocorticoid receptor binding	-	0.8872	88.72%
Aromatase binding	-	0.7695	76.95%
PPAR gamma	-	0.7989	79.89%
Honey bee toxicity	-	0.9690	96.90%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9438	94.38%

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	91.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.32%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.94%	93.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	86.81%	98.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.60%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	83.22%	95.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.13%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	82.30%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.70%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.47%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14289831
• LOTUS: LTS0274753
• wikiData: Q105187170