3-Piperidin-1-ium-2-ylpyridine

Details

• Internal ID: bdd3fccd-b5f9-4cec-9af8-bd6fd997b02b
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 3-piperidin-1-ium-2-ylpyridine
• SMILES (Canonical): C1CC[NH2+]C(C1)C2=CN=CC=C2
• SMILES (Isomeric): C1CC[NH2+]C(C1)C2=CN=CC=C2
• InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1
• InChI Key: MTXSIJUGVMTTMU-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₂+
• Molecular Weight: 163.24 g/mol
• Exact Mass: 163.123523487 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.8758	87.58%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4583	45.83%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9658	96.58%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.9418	94.18%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9093	90.93%
CYP3A4 substrate	-	0.6453	64.53%
CYP2C9 substrate	-	0.7717	77.17%
CYP2D6 substrate	+	0.3838	38.38%
CYP3A4 inhibition	-	0.9214	92.14%
CYP2C9 inhibition	-	0.8979	89.79%
CYP2C19 inhibition	-	0.9246	92.46%
CYP2D6 inhibition	+	0.7873	78.73%
CYP1A2 inhibition	+	0.7227	72.27%
CYP2C8 inhibition	+	0.6906	69.06%
CYP inhibitory promiscuity	-	0.9122	91.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7515	75.15%
Eye corrosion	-	0.6597	65.97%
Eye irritation	+	0.6983	69.83%
Skin irritation	+	0.5134	51.34%
Skin corrosion	+	0.5762	57.62%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8700	87.00%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8303	83.03%
Acute Oral Toxicity (c)	III	0.5321	53.21%
Estrogen receptor binding	-	0.8450	84.50%
Androgen receptor binding	-	0.8452	84.52%
Thyroid receptor binding	-	0.7511	75.11%
Glucocorticoid receptor binding	-	0.8775	87.75%
Aromatase binding	-	0.7752	77.52%
PPAR gamma	-	0.7132	71.32%
Honey bee toxicity	-	0.9410	94.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.7668	76.68%

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	92.83%	94.55%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.83%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.22%	92.88%
CHEMBL1075145	P55072	Transitional endoplasmic reticulum ATPase	88.98%	98.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.25%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.80%	95.93%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.77%	96.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.71%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.48%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.99%	85.30%
CHEMBL2535	P11166	Glucose transporter	82.26%	98.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.40%	96.25%
CHEMBL1951	P21397	Monoamine oxidase A	80.70%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.13%	93.56%

Plants that contains it

• Alangium platanifolium
• Nicotiana tabacum

Cross-Links

• PubChem: 4988232
• NPASS: NPC269583