8-[(2-oxopiperidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde

Details

• Internal ID: 20175c7e-729d-4512-bfb4-38756dfd66e1
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 8-[(2-oxopiperidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde
• InChI: InChI=1S/C16H26N2O2/c19-12-18-10-4-7-13-5-3-6-14(16(13)18)11-17-9-2-1-8-15(17)20/h12-14,16H,1-11H2
• InChI Key: LSNBIAKOKAZXBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂O₂
• Molecular Weight: 278.39 g/mol
• Exact Mass: 278.199428076 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	+	0.6229	62.29%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8235	82.35%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9247	92.47%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.8500	85.00%
BSEP inhibitior	-	0.5598	55.98%
P-glycoprotein inhibitior	-	0.9370	93.70%
P-glycoprotein substrate	-	0.7004	70.04%
CYP3A4 substrate	-	0.5181	51.81%
CYP2C9 substrate	+	0.5216	52.16%
CYP2D6 substrate	-	0.7794	77.94%
CYP3A4 inhibition	-	0.8081	80.81%
CYP2C9 inhibition	-	0.8528	85.28%
CYP2C19 inhibition	-	0.5908	59.08%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.8550	85.50%
CYP2C8 inhibition	-	0.9032	90.32%
CYP inhibitory promiscuity	-	0.7543	75.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6173	61.73%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.7683	76.83%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9078	90.78%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4078	40.78%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9043	90.43%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6573	65.73%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	-	0.7463	74.63%
Androgen receptor binding	-	0.5754	57.54%
Thyroid receptor binding	-	0.6401	64.01%
Glucocorticoid receptor binding	-	0.6536	65.36%
Aromatase binding	-	0.7595	75.95%
PPAR gamma	-	0.5881	58.81%
Honey bee toxicity	-	0.8230	82.30%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.8625	86.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.48%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.64%	90.08%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.64%	91.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.70%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.19%	92.94%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.88%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.28%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.26%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.16%	99.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.28%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74818008
• LOTUS: LTS0002542
• wikiData: Q105156662