3-(1,2,3,6-Tetrahydropyridin-2-yl)-5-tritiopyridine

Details

• Internal ID: fa9e70bc-dd65-473b-99b2-9b140733874f
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 3-(1,2,3,6-tetrahydropyridin-2-yl)-5-tritiopyridine
• SMILES (Canonical): C1C=CCNC1C2=CN=CC=C2
• SMILES (Isomeric): [3H]C1=CC(=CN=C1)C2CC=CCN2
• InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/i3T
• InChI Key: SOPPBXUYQGUQHE-WJULDGBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂
• Molecular Weight: 162.22 g/mol
• Exact Mass: 162.108272641 g/mol
• Topological Polar Surface Area (TPSA): 24.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 2
• 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	+	0.9899	98.99%
Caco-2	+	0.5356	53.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5644	56.44%
OATP2B1 inhibitior	-	0.8648	86.48%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7992	79.92%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.8754	87.54%
CYP3A4 substrate	-	0.6135	61.35%
CYP2C9 substrate	+	0.6200	62.00%
CYP2D6 substrate	+	0.4607	46.07%
CYP3A4 inhibition	-	0.7081	70.81%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	+	0.5339	53.39%
CYP1A2 inhibition	+	0.9504	95.04%
CYP2C8 inhibition	-	0.7505	75.05%
CYP inhibitory promiscuity	+	0.5792	57.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7721	77.21%
Eye corrosion	-	0.8049	80.49%
Eye irritation	-	0.9230	92.30%
Skin irritation	-	0.5283	52.83%
Skin corrosion	-	0.5313	53.13%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6450	64.50%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7802	78.02%
skin sensitisation	-	0.7418	74.18%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6632	66.32%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.5679	56.79%
Estrogen receptor binding	-	0.6770	67.70%
Androgen receptor binding	-	0.8325	83.25%
Thyroid receptor binding	-	0.5600	56.00%
Glucocorticoid receptor binding	-	0.7745	77.45%
Aromatase binding	-	0.5462	54.62%
PPAR gamma	+	0.6504	65.04%
Honey bee toxicity	-	0.8214	82.14%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5658	56.58%

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	94.65%	94.55%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.42%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.06%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.80%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.04%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	88.56%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.54%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.79%	92.88%
CHEMBL2039	P27338	Monoamine oxidase B	84.29%	92.51%
CHEMBL3920	Q04759	Protein kinase C theta	82.43%	97.69%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.06%	80.96%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 11019186
• NPASS: NPC281821