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

Details

• Internal ID: 2a7565b2-c1b5-4716-86cd-4c14eeec83fc
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 2-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-3-ol
• SMILES (Canonical): CN1CCCC(C1CC(C2=CC=CC=C2)O)O
• SMILES (Isomeric): CN1CCCC(C1CC(C2=CC=CC=C2)O)O
• InChI: InChI=1S/C14H21NO2/c1-15-9-5-8-13(16)12(15)10-14(17)11-6-3-2-4-7-11/h2-4,6-7,12-14,16-17H,5,8-10H2,1H3
• InChI Key: UNYWUKPRXHBHNV-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	+	0.8989	89.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9535	95.35%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.9009	90.09%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.6130	61.30%
CYP3A4 substrate	-	0.5546	55.46%
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	-	0.9804	98.04%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9952	99.52%
Skin irritation	-	0.6181	61.81%
Skin corrosion	-	0.7248	72.48%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4382	43.82%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6468	64.68%
skin sensitisation	-	0.8586	85.86%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9674	96.74%
Acute Oral Toxicity (c)	III	0.6421	64.21%
Estrogen receptor binding	-	0.6968	69.68%
Androgen receptor binding	-	0.8442	84.42%
Thyroid receptor binding	-	0.7626	76.26%
Glucocorticoid receptor binding	-	0.6780	67.80%
Aromatase binding	-	0.7932	79.32%
PPAR gamma	-	0.8198	81.98%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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
CHEMBL2581	P07339	Cathepsin D	98.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	96.35%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.09%	93.56%
CHEMBL4208	P20618	Proteasome component C5	84.89%	90.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.91%	93.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.35%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.90%	99.18%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 73824893
• LOTUS: LTS0063789
• wikiData: Q105276231