8-Azabicyclo[3.2.1]octan-3-yl acetate

Details

• Internal ID: 091f642d-04f7-45e0-9a40-3c200241a035
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: 8-azabicyclo[3.2.1]octan-3-yl acetate
• SMILES (Canonical): CC(=O)OC1CC2CCC(C1)N2
• SMILES (Isomeric): CC(=O)OC1CC2CCC(C1)N2
• InChI: InChI=1S/C9H15NO2/c1-6(11)12-9-4-7-2-3-8(5-9)10-7/h7-10H,2-5H2,1H3
• InChI Key: TZSPCFWIYSJTGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO₂
• Molecular Weight: 169.22 g/mol
• Exact Mass: 169.110278721 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4842	48.42%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9703	97.03%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9597	95.97%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9064	90.64%
CYP3A4 substrate	-	0.5467	54.67%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7545	75.45%
CYP3A4 inhibition	-	0.9793	97.93%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9278	92.78%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.8633	86.33%
CYP2C8 inhibition	-	0.9685	96.85%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9476	94.76%
Eye irritation	-	0.5710	57.10%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6973	69.73%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8968	89.68%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5599	55.99%
Acute Oral Toxicity (c)	III	0.6665	66.65%
Estrogen receptor binding	-	0.8671	86.71%
Androgen receptor binding	-	0.8373	83.73%
Thyroid receptor binding	-	0.7304	73.04%
Glucocorticoid receptor binding	-	0.6888	68.88%
Aromatase binding	-	0.7669	76.69%
PPAR gamma	-	0.7892	78.92%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8155	81.55%
Fish aquatic toxicity	-	0.8678	86.78%

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	96.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.53%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	89.53%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.66%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.41%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.74%	91.11%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.38%	97.53%

Plants that contains it

• Solandra grandiflora

Cross-Links

• PubChem: 21197689
• LOTUS: LTS0114945
• wikiData: Q105268373