(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) propanoate

Details

• Internal ID: 7f0165b0-6fc4-42e9-97a8-4efd3d0a4feb
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) propanoate
• InChI: InChI=1S/C11H19NO2/c1-3-11(13)14-10-6-8-4-5-9(7-10)12(8)2/h8-10H,3-7H2,1-2H3
• InChI Key: NUFSBXOAMBFLRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₂
• Molecular Weight: 197.27 g/mol
• Exact Mass: 197.141578849 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.56
• 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	+	0.9821	98.21%
Caco-2	+	0.8632	86.32%
Blood Brain Barrier	+	0.8358	83.58%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4786	47.86%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.9451	94.51%
P-glycoprotein inhibitior	-	0.9778	97.78%
P-glycoprotein substrate	-	0.7519	75.19%
CYP3A4 substrate	+	0.5300	53.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6884	68.84%
CYP3A4 inhibition	-	0.9829	98.29%
CYP2C9 inhibition	-	0.8642	86.42%
CYP2C19 inhibition	-	0.9048	90.48%
CYP2D6 inhibition	-	0.5539	55.39%
CYP1A2 inhibition	-	0.7903	79.03%
CYP2C8 inhibition	-	0.9803	98.03%
CYP inhibitory promiscuity	-	0.9294	92.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6822	68.22%
Eye corrosion	-	0.9748	97.48%
Eye irritation	+	0.7663	76.63%
Skin irritation	-	0.8051	80.51%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7096	70.96%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6994	69.94%
Acute Oral Toxicity (c)	III	0.6864	68.64%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.8949	89.49%
Thyroid receptor binding	-	0.7080	70.80%
Glucocorticoid receptor binding	-	0.7562	75.62%
Aromatase binding	-	0.7899	78.99%
PPAR gamma	-	0.7652	76.52%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7355	73.55%
Fish aquatic toxicity	-	0.6646	66.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.59%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.52%	96.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	90.14%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.84%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.35%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.13%	96.47%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.57%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.33%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.14%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.11%	92.50%
CHEMBL238	Q01959	Dopamine transporter	82.23%	95.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.74%	94.33%

Plants that contains it

• Hyoscyamus albus

Cross-Links

• PubChem: 101413999
• LOTUS: LTS0021580
• wikiData: Q105185851