3-[(2R,4R)-2-pyridin-3-ylpiperidin-4-yl]pyridine

Details

• Internal ID: d539803a-b285-441e-9ec2-97758f88088e
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 3-[(2R,4R)-2-pyridin-3-ylpiperidin-4-yl]pyridine
• InChI: InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/t12-,15-/m1/s1
• InChI Key: COWQBMIVVHLMNO-IUODEOHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇N₃
• Molecular Weight: 239.32 g/mol
• Exact Mass: 239.142247555 g/mol
• Topological Polar Surface Area (TPSA): 37.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.7930	79.30%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7192	71.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9667	96.67%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	-	0.7035	70.35%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.8024	80.24%
CYP3A4 substrate	-	0.6531	65.31%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.5514	55.14%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.9071	90.71%
CYP2D6 inhibition	+	0.7142	71.42%
CYP1A2 inhibition	+	0.9137	91.37%
CYP2C8 inhibition	+	0.4591	45.91%
CYP inhibitory promiscuity	-	0.6201	62.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7875	78.75%
Eye corrosion	-	0.7800	78.00%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.5478	54.78%
Skin corrosion	-	0.7329	73.29%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6765	67.65%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8715	87.15%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6188	61.88%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6868	68.68%
Acute Oral Toxicity (c)	III	0.4922	49.22%
Estrogen receptor binding	+	0.6787	67.87%
Androgen receptor binding	-	0.7000	70.00%
Thyroid receptor binding	-	0.5812	58.12%
Glucocorticoid receptor binding	-	0.8637	86.37%
Aromatase binding	+	0.6118	61.18%
PPAR gamma	+	0.5804	58.04%
Honey bee toxicity	-	0.9094	90.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5513	55.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	99.24%	94.55%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.06%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.53%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.29%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	88.74%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	85.28%	98.59%
CHEMBL1951	P21397	Monoamine oxidase A	85.15%	91.49%
CHEMBL308	P06493	Cyclin-dependent kinase 1	84.45%	91.73%
CHEMBL228	P31645	Serotonin transporter	84.08%	95.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.52%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.99%	97.23%
CHEMBL3920	Q04759	Protein kinase C theta	82.02%	97.69%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.74%	80.96%
CHEMBL222	P23975	Norepinephrine transporter	81.61%	96.06%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.47%	92.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.15%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.85%	85.30%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 40490605
• LOTUS: LTS0171682
• wikiData: Q104967343