1-[[(1R,5R,9aS)-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]piperidine-2,6-dione

Details

• Internal ID: 49373502-04cd-49fc-aab6-bed7a08411db
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: 1-[[(1R,5R,9aS)-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]piperidine-2,6-dione
• InChI: InChI=1S/C15H24N2O3/c18-14-7-3-8-15(19)16(14)11-12-5-4-10-17(20)9-2-1-6-13(12)17/h12-13H,1-11H2/t12-,13+,17-/m1/s1
• InChI Key: DHYFBYJAXSSJAF-IIYDPXPESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂O₃
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.17869263 g/mol
• Topological Polar Surface Area (TPSA): 55.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5991	59.91%
Caco-2	+	0.5271	52.71%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6567	65.67%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7728	77.28%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.8578	85.78%
CYP3A4 substrate	-	0.5275	52.75%
CYP2C9 substrate	-	0.6190	61.90%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8628	86.28%
CYP2C19 inhibition	-	0.7194	71.94%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.8229	82.29%
CYP2C8 inhibition	-	0.8911	89.11%
CYP inhibitory promiscuity	-	0.9151	91.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4867	48.67%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.5709	57.09%
Skin irritation	-	0.7694	76.94%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4173	41.73%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7961	79.61%
Acute Oral Toxicity (c)	III	0.6307	63.07%
Estrogen receptor binding	-	0.4870	48.70%
Androgen receptor binding	+	0.5364	53.64%
Thyroid receptor binding	-	0.6521	65.21%
Glucocorticoid receptor binding	-	0.4949	49.49%
Aromatase binding	-	0.8146	81.46%
PPAR gamma	-	0.5345	53.45%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.6868	68.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.84%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.60%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.97%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	82.37%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.08%	93.03%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.02%	92.12%

Plants that contains it

• Sophora chrysophylla
• Sophora tomentosa

Cross-Links

• PubChem: 163188138
• LOTUS: LTS0206012
• wikiData: Q104980979