6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-3-ol

Details

• Internal ID: 8486b10c-ead6-4f77-89c5-c0f2fb25d299
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-3-ol
• SMILES (Canonical): CN1CC(CCC1CC(C2=CC=CC=C2)O)O
• SMILES (Isomeric): CN1CC(CCC1CC(C2=CC=CC=C2)O)O
• InChI: InChI=1S/C14H21NO2/c1-15-10-13(16)8-7-12(15)9-14(17)11-5-3-2-4-6-11/h2-6,12-14,16-17H,7-10H2,1H3
• InChI Key: AJJJRSKTRLDSEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₂
• Molecular Weight: 235.32 g/mol
• Exact Mass: 235.157228913 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9434	94.34%
Caco-2	+	0.9336	93.36%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.9065	90.65%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.7041	70.41%
CYP3A4 substrate	-	0.5610	56.10%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	+	0.7644	76.44%
CYP3A4 inhibition	-	0.8717	87.17%
CYP2C9 inhibition	-	0.9526	95.26%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	+	0.6470	64.70%
CYP1A2 inhibition	-	0.7206	72.06%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9920	99.20%
Skin irritation	-	0.6181	61.81%
Skin corrosion	-	0.7248	72.48%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3773	37.73%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6183	61.83%
skin sensitisation	-	0.8586	85.86%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9166	91.66%
Acute Oral Toxicity (c)	III	0.6421	64.21%
Estrogen receptor binding	-	0.5479	54.79%
Androgen receptor binding	-	0.7839	78.39%
Thyroid receptor binding	-	0.7110	71.10%
Glucocorticoid receptor binding	-	0.7376	73.76%
Aromatase binding	-	0.7034	70.34%
PPAR gamma	-	0.8659	86.59%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.7249	72.49%

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	98.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.83%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.32%	83.82%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.61%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.21%	94.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.86%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.68%	93.99%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.61%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.81%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 73083522
• LOTUS: LTS0042881
• wikiData: Q104913213