8-Methyl-9-oxido-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane

Details

• Internal ID: 171e10ba-ec1a-4a49-9e45-876516fd7e90
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: 8-methyl-9-oxido-7-oxa-9-azoniatricyclo[7.3.1.01,6]tridecane
• SMILES (Canonical): CC1[N+]2(CCCC3(C2)CCCCC3O1)[O-]
• SMILES (Isomeric): CC1[N+]2(CCCC3(C2)CCCCC3O1)[O-]
• InChI: InChI=1S/C12H21NO2/c1-10-13(14)8-4-7-12(9-13)6-3-2-5-11(12)15-10/h10-11H,2-9H2,1H3
• InChI Key: LWVOWKXWHFNTLO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₂
• Molecular Weight: 211.30 g/mol
• Exact Mass: 211.157228913 g/mol
• Topological Polar Surface Area (TPSA): 27.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6355	63.55%
Caco-2	+	0.7300	73.00%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5102	51.02%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.9557	95.57%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.8423	84.23%
CYP2C19 inhibition	-	0.7882	78.82%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	-	0.8297	82.97%
CYP2C8 inhibition	-	0.8680	86.80%
CYP inhibitory promiscuity	-	0.9416	94.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.3806	38.06%
Eye corrosion	-	0.9769	97.69%
Eye irritation	+	0.7868	78.68%
Skin irritation	-	0.7528	75.28%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6693	66.93%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5022	50.22%
skin sensitisation	-	0.8115	81.15%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6826	68.26%
Acute Oral Toxicity (c)	III	0.5760	57.60%
Estrogen receptor binding	-	0.6007	60.07%
Androgen receptor binding	-	0.5149	51.49%
Thyroid receptor binding	-	0.6768	67.68%
Glucocorticoid receptor binding	-	0.7709	77.09%
Aromatase binding	-	0.7117	71.17%
PPAR gamma	-	0.6247	62.47%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.8089	80.89%

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	91.54%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.20%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.74%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.58%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL4072	P07858	Cathepsin B	83.78%	93.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.39%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.75%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.68%	94.80%

Plants that contains it

• Nitraria sibirica

Cross-Links

• PubChem: 13892067
• LOTUS: LTS0058469
• wikiData: Q105158613