6-Methoxypiperidin-2-one

Details

• Internal ID: bc5c48fe-ae61-47b3-8c60-532bfbf1bc22
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinones
• IUPAC Name: 6-methoxypiperidin-2-one
• SMILES (Canonical): COC1CCCC(=O)N1
• SMILES (Isomeric): COC1CCCC(=O)N1
• InChI: InChI=1S/C6H11NO2/c1-9-6-4-2-3-5(8)7-6/h6H,2-4H2,1H3,(H,7,8)
• InChI Key: GHUQMJJLFXGPEJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂
• Molecular Weight: 129.16 g/mol
• Exact Mass: 129.078978594 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 63853-82-7
• 2-Piperidinone, 6-methoxy-
• MFCD13178806
• 6-Methoxyvalerolactame
• 6xi-Methoxypiperidin-2-one
• 6-Methoxy-2-piperidinone #
• SCHEMBL7762508
• DTXSID50340706
• GHUQMJJLFXGPEJ-UHFFFAOYSA-N
• AKOS006346857
• EN300-210085
• Z1203731823

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6549	65.49%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6207	62.07%
OATP2B1 inhibitior	-	0.8429	84.29%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9609	96.09%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.9568	95.68%
CYP3A4 substrate	-	0.6062	60.62%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.9798	97.98%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.9381	93.81%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.8442	84.42%
CYP2C8 inhibition	-	0.9719	97.19%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9258	92.58%
Eye irritation	+	0.9036	90.36%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7137	71.37%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	-	0.9320	93.20%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4656	46.56%
Acute Oral Toxicity (c)	III	0.6347	63.47%
Estrogen receptor binding	-	0.8470	84.70%
Androgen receptor binding	-	0.9318	93.18%
Thyroid receptor binding	-	0.8398	83.98%
Glucocorticoid receptor binding	-	0.8658	86.58%
Aromatase binding	-	0.8874	88.74%
PPAR gamma	-	0.7889	78.89%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.9749	97.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.77%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.12%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	85.88%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.72%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	80.67%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.50%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

• Silene baccifera

Cross-Links

• PubChem: 566665
• LOTUS: LTS0217116
• wikiData: Q82110493