Aspiperidine oxide

Details

• Internal ID: 817ac103-df31-4e1e-bfd4-7e1a802f056a
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinecarboxylic acids and derivatives > Piperidinecarboxamides
• IUPAC Name: 1-methyl-1-oxido-N-(2-phenylethenyl)piperidin-1-ium-2-carboxamide
• InChI: InChI=1S/C15H20N2O2/c1-17(19)12-6-5-9-14(17)15(18)16-11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14H,5-6,9,12H2,1H3,(H,16,18)
• InChI Key: VLTYZZCALDIHPH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 47.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4660	46.60%
Caco-2	+	0.7684	76.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4956	49.56%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9103	91.03%
P-glycoprotein inhibitior	-	0.9327	93.27%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.7710	77.10%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.7535	75.35%
CYP2D6 inhibition	-	0.8172	81.72%
CYP1A2 inhibition	-	0.8187	81.87%
CYP2C8 inhibition	-	0.6685	66.85%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5152	51.52%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7359	73.59%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3756	37.56%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5081	50.81%
skin sensitisation	-	0.8366	83.66%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8234	82.34%
Acute Oral Toxicity (c)	III	0.6348	63.48%
Estrogen receptor binding	-	0.6470	64.70%
Androgen receptor binding	+	0.6652	66.52%
Thyroid receptor binding	-	0.7061	70.61%
Glucocorticoid receptor binding	-	0.6273	62.73%
Aromatase binding	+	0.7032	70.32%
PPAR gamma	-	0.5226	52.26%
Honey bee toxicity	-	0.9663	96.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7629	76.29%

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	93.05%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.60%	93.56%
CHEMBL2581	P07339	Cathepsin D	89.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.73%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.29%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.47%	94.62%
CHEMBL5028	O14672	ADAM10	85.42%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.09%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.19%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.08%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.50%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.79%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587262
• LOTUS: LTS0033724
• wikiData: Q77561377