7-Methyl-5-[(1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

Details

• Internal ID: c1a97f2a-478d-40e2-ba99-97464a097bb6
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 7-methyl-5-[(1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
• SMILES (Canonical): CC1CC(C2CCCNC2C1)CC3=[N+](CCCC3)[O-]
• SMILES (Isomeric): CC1CC(C2CCCNC2C1)CC3=[N+](CCCC3)[O-]
• InChI: InChI=1S/C16H28N2O/c1-12-9-13(11-14-5-2-3-8-18(14)19)15-6-4-7-17-16(15)10-12/h12-13,15-17H,2-11H2,1H3
• InChI Key: LOKZTKJBSRMBJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈N₂O
• Molecular Weight: 264.41 g/mol
• Exact Mass: 264.220163521 g/mol
• Topological Polar Surface Area (TPSA): 40.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• 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	+	0.8756	87.56%
Caco-2	+	0.5624	56.24%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.5529	55.29%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8690	86.90%
P-glycoprotein inhibitior	-	0.9059	90.59%
P-glycoprotein substrate	-	0.6235	62.35%
CYP3A4 substrate	+	0.5335	53.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6931	69.31%
CYP3A4 inhibition	-	0.7543	75.43%
CYP2C9 inhibition	-	0.8689	86.89%
CYP2C19 inhibition	-	0.7816	78.16%
CYP2D6 inhibition	-	0.7399	73.99%
CYP1A2 inhibition	-	0.7218	72.18%
CYP2C8 inhibition	-	0.6122	61.22%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	-	0.9551	95.51%
Eye irritation	-	0.8840	88.40%
Skin irritation	-	0.6927	69.27%
Skin corrosion	-	0.8124	81.24%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5517	55.17%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7150	71.50%
Acute Oral Toxicity (c)	III	0.6664	66.64%
Estrogen receptor binding	+	0.6523	65.23%
Androgen receptor binding	+	0.5522	55.22%
Thyroid receptor binding	+	0.6552	65.52%
Glucocorticoid receptor binding	-	0.5088	50.88%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	-	0.6523	65.23%
Honey bee toxicity	-	0.7532	75.32%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.7070	70.70%

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	96.47%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.12%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.01%	92.94%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.42%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.91%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 75025906
• LOTUS: LTS0009396
• wikiData: Q105154780