5,12-Dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.02,7]dodecane-6-carbaldehyde

Details

• Internal ID: 440a9a4d-c679-4963-8550-eee5d38da0df
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 5,12-dimethyl-10-oxo-4-oxa-12-azatricyclo[7.2.1.02,7]dodecane-6-carbaldehyde
• InChI: InChI=1S/C13H19NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h5,7-12H,3-4,6H2,1-2H3
• InChI Key: VIESTQXHWCAMGP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.7272	72.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5391	53.91%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.6144	61.44%
CYP3A4 substrate	+	0.5379	53.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4200	42.00%
CYP3A4 inhibition	-	0.8009	80.09%
CYP2C9 inhibition	-	0.9380	93.80%
CYP2C19 inhibition	-	0.8010	80.10%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.7466	74.66%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.9460	94.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.8127	81.27%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	+	0.5730	57.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.6145	61.45%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6681	66.81%
skin sensitisation	-	0.8760	87.60%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6659	66.59%
Acute Oral Toxicity (c)	III	0.6780	67.80%
Estrogen receptor binding	-	0.8086	80.86%
Androgen receptor binding	-	0.4883	48.83%
Thyroid receptor binding	-	0.6849	68.49%
Glucocorticoid receptor binding	-	0.7204	72.04%
Aromatase binding	-	0.7780	77.80%
PPAR gamma	-	0.7378	73.78%
Honey bee toxicity	-	0.7387	73.87%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.4811	48.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.05%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.12%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.87%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.87%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.90%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.77%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.09%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.62%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.46%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.10%	100.00%

Plants that contains it

• Alstonia macrophylla

Cross-Links

• PubChem: 162923976
• LOTUS: LTS0051371
• wikiData: Q105286799