(2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane

Details

• Internal ID: b12b77d0-000d-444a-8f12-25ddf0ea2323
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane
• InChI: InChI=1S/C16H26N2/c1-12-10-13-4-7-14-5-2-8-18-9-3-6-15(13,14)16(18,11-12)17-14/h12-13,17H,2-11H2,1H3/t12-,13-,14+,15+,16?/m1/s1
• InChI Key: OAZOHRGEPYRUQB-WHWZVRATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂
• Molecular Weight: 246.39 g/mol
• Exact Mass: 246.209598838 g/mol
• Topological Polar Surface Area (TPSA): 15.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	+	0.6214	62.14%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.8789	87.89%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8077	80.77%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	-	0.5968	59.68%
CYP3A4 substrate	+	0.5486	54.86%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.7385	73.85%
CYP3A4 inhibition	-	0.6372	63.72%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.8861	88.61%
CYP2D6 inhibition	-	0.8193	81.93%
CYP1A2 inhibition	-	0.8216	82.16%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	-	0.9077	90.77%
Eye irritation	-	0.7219	72.19%
Skin irritation	-	0.6784	67.84%
Skin corrosion	-	0.7225	72.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5433	54.33%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5699	56.99%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7961	79.61%
Acute Oral Toxicity (c)	III	0.5511	55.11%
Estrogen receptor binding	-	0.4854	48.54%
Androgen receptor binding	+	0.7411	74.11%
Thyroid receptor binding	-	0.5580	55.80%
Glucocorticoid receptor binding	-	0.6562	65.62%
Aromatase binding	+	0.6175	61.75%
PPAR gamma	-	0.5368	53.68%
Honey bee toxicity	-	0.7963	79.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4899	48.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.28%	95.58%
CHEMBL206	P03372	Estrogen receptor alpha	92.66%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	90.73%	98.10%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.37%	99.18%
CHEMBL238	Q01959	Dopamine transporter	88.90%	95.88%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.54%	90.24%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.38%	94.78%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	88.24%	90.71%
CHEMBL228	P31645	Serotonin transporter	88.13%	95.51%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	87.91%	97.15%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.69%	93.04%
CHEMBL3012	Q13946	Phosphodiesterase 7A	87.63%	99.29%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	87.51%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.86%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.53%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.73%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.49%	92.94%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	82.74%	98.33%
CHEMBL2916	O14746	Telomerase reverse transcriptase	82.30%	90.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.66%	95.69%
CHEMBL259	P32245	Melanocortin receptor 4	81.28%	95.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.05%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.74%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.39%	93.99%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 163186528
• LOTUS: LTS0178645
• wikiData: Q105188900