2-[6-(2-Hydroxypropyl)-1-methylpiperidin-2-yl]-1-phenylethanone

Details

• Internal ID: 0338a646-e4fc-4cde-af9c-a8e2d4bebf64
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[6-(2-hydroxypropyl)-1-methylpiperidin-2-yl]-1-phenylethanone
• SMILES (Canonical): CC(CC1CCCC(N1C)CC(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): CC(CC1CCCC(N1C)CC(=O)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/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3
• InChI Key: MMIDMSZRVRHQIJ-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: 2.70
• Atomic LogP (AlogP): 2.88
• 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	+	0.9368	93.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6925	69.25%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.8441	84.41%
CYP3A4 substrate	-	0.6785	67.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5626	56.26%
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	-	0.9282	92.82%
CYP inhibitory promiscuity	-	0.9378	93.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6744	67.44%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9879	98.79%
Skin irritation	-	0.6839	68.39%
Skin corrosion	-	0.8215	82.15%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3864	38.64%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5588	55.88%
skin sensitisation	-	0.8713	87.13%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7733	77.33%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	-	0.6822	68.22%
Androgen receptor binding	-	0.7297	72.97%
Thyroid receptor binding	-	0.6406	64.06%
Glucocorticoid receptor binding	-	0.7215	72.15%
Aromatase binding	-	0.7169	71.69%
PPAR gamma	-	0.7857	78.57%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	93.88%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.06%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.15%	93.56%
CHEMBL4208	P20618	Proteasome component C5	81.26%	90.00%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 163029510
• LOTUS: LTS0137335
• wikiData: Q105167776