1-[6-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol

Details

• Internal ID: 4b0c0026-d91c-4854-9729-d6d56091a471
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[6-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]propan-2-ol
• SMILES (Canonical): CC(CC1CC=CC(N1C)CC(C2=CC=CC=C2)O)O
• SMILES (Isomeric): CC(CC1CC=CC(N1C)CC(C2=CC=CC=C2)O)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/h3-8,10,13,15-17,19-20H,9,11-12H2,1-2H3
• InChI Key: CZHJFVUTFXWPCR-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): 43.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	+	0.8391	83.91%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5372	53.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7042	70.42%
P-glycoprotein inhibitior	-	0.8813	88.13%
P-glycoprotein substrate	-	0.7059	70.59%
CYP3A4 substrate	-	0.5942	59.42%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6239	62.39%
CYP3A4 inhibition	-	0.9182	91.82%
CYP2C9 inhibition	-	0.8580	85.80%
CYP2C19 inhibition	-	0.7703	77.03%
CYP2D6 inhibition	+	0.6876	68.76%
CYP1A2 inhibition	+	0.5377	53.77%
CYP2C8 inhibition	-	0.9391	93.91%
CYP inhibitory promiscuity	-	0.8378	83.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9516	95.16%
Skin irritation	-	0.7211	72.11%
Skin corrosion	-	0.8264	82.64%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6714	67.14%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8151	81.51%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7800	78.00%
Acute Oral Toxicity (c)	III	0.6514	65.14%
Estrogen receptor binding	-	0.7734	77.34%
Androgen receptor binding	-	0.6869	68.69%
Thyroid receptor binding	-	0.5585	55.85%
Glucocorticoid receptor binding	-	0.6922	69.22%
Aromatase binding	-	0.7502	75.02%
PPAR gamma	-	0.6990	69.90%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4497	44.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.68%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.98%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.94%	93.81%
CHEMBL221	P23219	Cyclooxygenase-1	87.31%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.97%	93.56%
CHEMBL4208	P20618	Proteasome component C5	82.99%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.82%	100.00%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 12315584
• LOTUS: LTS0266917
• wikiData: Q104972798