1-[6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]propan-2-one

Details

• Internal ID: bea3979e-99e0-41f8-b0ea-2d6371d73bd4
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]propan-2-one
• SMILES (Canonical): CC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O
• SMILES (Isomeric): CC(=O)CC1CCCC(N1C)CC(C2=CC=CC=C2)O
• InChI: InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-5,7-8,15-17,20H,6,9-12H2,1-2H3
• InChI Key: UNEVXLRBMRPLDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.188529040 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	+	0.9523	95.23%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9497	94.97%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6223	62.23%
P-glycoprotein inhibitior	-	0.9023	90.23%
P-glycoprotein substrate	-	0.7420	74.20%
CYP3A4 substrate	-	0.6406	64.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6122	61.22%
CYP3A4 inhibition	-	0.8422	84.22%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	+	0.8346	83.46%
CYP1A2 inhibition	+	0.7925	79.25%
CYP2C8 inhibition	-	0.9423	94.23%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6744	67.44%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9942	99.42%
Skin irritation	-	0.6839	68.39%
Skin corrosion	-	0.8215	82.15%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7363	73.63%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5166	51.66%
skin sensitisation	-	0.8713	87.13%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.9109	91.09%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	-	0.5701	57.01%
Androgen receptor binding	-	0.6623	66.23%
Thyroid receptor binding	-	0.6853	68.53%
Glucocorticoid receptor binding	-	0.6527	65.27%
Aromatase binding	-	0.8273	82.73%
PPAR gamma	-	0.8291	82.91%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.4624	46.24%

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	98.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.11%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	92.54%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.91%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.74%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.26%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.99%	100.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.67%	93.81%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 14825337
• LOTUS: LTS0233553
• wikiData: Q104375990