1,2,3,6-Tetrahydropyridine

Details

• Internal ID: df681e04-9926-43c9-ae38-003cab199708
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 1,2,3,6-tetrahydropyridine
• InChI: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
• InChI Key: FTAHXMZRJCZXDL-UHFFFAOYSA-N
• Popularity: 206 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₉N
• Molecular Weight: 83.13 g/mol
• Exact Mass: 83.073499291 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 694-05-3
• Pyridine, 1,2,3,6-tetrahydro-
• 3-piperideine
• delta3-Piperidine
• Delta(3)-piperideine
• .DELTA.3-Piperidine
• UNII-26RLS9D255
• 26RLS9D255
• EINECS 211-766-2
• NSC 65443
• NSC-65443
• UN2410
• .delta.(sup 3)-Piperidine
• DTXSID0075289
• CHEBI:47860
• Pyridine, 1,2,5,6-tetrahydro-
• UN 2410
• delta3Piperidine
• RefChem:71367
• delta(sup 3)-Piperidine
• 1,2,5,6Tetrahydropyridine
• DTXCID9046497
• Pyridine, 1,2,3,6tetrahydro (8CI)
• Pyridine, 1,2,3,6-tetrahydro-(8CI)
• Pyridine, 1,2,3,6tetrahydro (8CI)(9CI)
• Pyridine, 1,2,3,6-tetrahydro-(8CI)(9CI)
• 211-766-2
• FTAHXMZRJCZXDL-UHFFFAOYSA-N
• InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H
• 1,2,5,6-TETRAHYDROPYRIDINE
• MFCD00005949
• 1,2,3,6-Tetrahydropyridine; 1,2,5,6-Tetrahydropyridine; 3,6-Dihydro-2H-pyridine;NSC 65443; delta3-Piperidine;
• 1,2,5,6-tetrahydro-
• 1,3,6-Tetrahydropyridine
• 1,5,6-Tetrahydropyridine
• SCHEMBL9346
• SCHEMBL9347
• SCHEMBL9348
• 1,2,5,6-tetrahyropyridine
• SCHEMBL24247
• SCHEMBL27561
• 1,2,3,6 tetrahydropyridine
• 1.2.3.6-Tetrahydropyridine
• SCHEMBL161244
• SCHEMBL161245
• SCHEMBL232614
• SCHEMBL232615
• SCHEMBL235687
• 1,2,3,6-tetrahydro-pyridine
• SCHEMBL1388048
• SCHEMBL6055720
• SCHEMBL6705869
• SCHEMBL7326211
• SCHEMBL7326218
• SCHEMBL7699033
• SCHEMBL20554665
• 1,2,3,6-Tetrahydropyridine [UN2410] [Flammable liquid]
• BCP09736
• NSC65443
• AB7774
• BBL104208
• STL558068
• 1,2,3,6-Tetrahydropyridine, 97%
• AKOS005146194
• FT06292
• A9177
• NS00036842
• EN300-60665
• F047651
• 3,6-Dihydro-2H-pyridine;1,2,5,6-Tetrahydropyridine
• Q27120829
• F8889-0743

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9722	97.22%
Caco-2	+	0.7799	77.99%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.7987	79.87%
OATP2B1 inhibitior	-	0.8673	86.73%
OATP1B1 inhibitior	+	0.9730	97.30%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.9557	95.57%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9763	97.63%
CYP3A4 substrate	-	0.8085	80.85%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	+	0.4512	45.12%
CYP3A4 inhibition	-	0.9845	98.45%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.7620	76.20%
CYP1A2 inhibition	-	0.5914	59.14%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6820	68.20%
Eye corrosion	+	0.9947	99.47%
Eye irritation	+	0.9821	98.21%
Skin irritation	+	0.9041	90.41%
Skin corrosion	+	0.9468	94.68%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7036	70.36%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6458	64.58%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5529	55.29%
Acute Oral Toxicity (c)	II	0.6152	61.52%
Estrogen receptor binding	-	0.9490	94.90%
Androgen receptor binding	-	0.9155	91.55%
Thyroid receptor binding	-	0.8826	88.26%
Glucocorticoid receptor binding	-	0.8974	89.74%
Aromatase binding	-	0.8505	85.05%
PPAR gamma	-	0.8497	84.97%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.8845	88.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL222	P23975	Norepinephrine transporter	84.80%	96.06%
CHEMBL228	P31645	Serotonin transporter	83.94%	95.51%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.01%	94.55%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.07%	91.11%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 12750
• NPASS: NPC176454