4-(4-methoxyphenyl)-1-[(2R)-piperidin-2-yl]butan-2-one

Details

• Internal ID: 4cc10f22-218b-4e0a-9ac0-5ad186237bc5
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4-(4-methoxyphenyl)-1-[(2R)-piperidin-2-yl]butan-2-one
• InChI: InChI=1S/C16H23NO2/c1-19-16-9-6-13(7-10-16)5-8-15(18)12-14-4-2-3-11-17-14/h6-7,9-10,14,17H,2-5,8,11-12H2,1H3/t14-/m1/s1
• InChI Key: HWXBIHFPYQGNDH-CQSZACIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.36 g/mol
• Exact Mass: 261.172878976 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8671	86.71%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8796	87.96%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.7182	71.82%
P-glycoprotein inhibitior	-	0.9059	90.59%
P-glycoprotein substrate	-	0.6298	62.98%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.6419	64.19%
CYP3A4 inhibition	-	0.6945	69.45%
CYP2C9 inhibition	-	0.8345	83.45%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	+	0.8766	87.66%
CYP1A2 inhibition	-	0.6278	62.78%
CYP2C8 inhibition	+	0.5309	53.09%
CYP inhibitory promiscuity	-	0.7214	72.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.5232	52.32%
Skin irritation	-	0.6007	60.07%
Skin corrosion	-	0.8841	88.41%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8184	81.84%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5965	59.65%
skin sensitisation	-	0.9127	91.27%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8311	83.11%
Acute Oral Toxicity (c)	III	0.6822	68.22%
Estrogen receptor binding	+	0.5322	53.22%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	-	0.5111	51.11%
Glucocorticoid receptor binding	-	0.7775	77.75%
Aromatase binding	+	0.5328	53.28%
PPAR gamma	-	0.5125	51.25%
Honey bee toxicity	-	0.9541	95.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.9260	92.60%

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	98.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.09%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.92%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.74%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.46%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.31%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.64%	92.62%
CHEMBL2535	P11166	Glucose transporter	88.49%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.27%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.02%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.98%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.41%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.21%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.16%	93.00%

Plants that contains it

• Sonneratia hainanensis

Cross-Links

• PubChem: 162886167
• LOTUS: LTS0171273
• wikiData: Q105034861