9-Azabicyclo[3.3.1]nonan-3-one

Details

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Internal ID 630dd8a4-16d1-45fe-aeff-047cb16796aa
Taxonomy Organoheterocyclic compounds > Piperidines > Piperidinones
IUPAC Name 9-azabicyclo[3.3.1]nonan-3-one
SMILES (Canonical) C1CC2CC(=O)CC(C1)N2
SMILES (Isomeric) C1CC2CC(=O)CC(C1)N2
InChI InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2
InChI Key JIYPUEZSSJAXBO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C8H13NO
Molecular Weight 139.19 g/mol
Exact Mass 139.099714038 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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4390-39-0
9-AZA-BICYCLO[3.3.1]NONAN-3-ONE
Norpseudopelletierine
9-Azabicyclo(3.3.1)nonan-3-one
Norgranatan-3-one
SCHEMBL16589
AMY5583
DTXSID20963143
CHEBI:179646
JIYPUEZSSJAXBO-UHFFFAOYSA-N
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9-Azabicyclo[3.3.1]nonan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5317 53.17%
Blood Brain Barrier + 0.8879 88.79%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 0.8484 84.84%
OATP1B1 inhibitior + 0.9661 96.61%
OATP1B3 inhibitior + 0.9584 95.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.9523 95.23%
P-glycoprotein inhibitior - 0.9814 98.14%
P-glycoprotein substrate - 0.9624 96.24%
CYP3A4 substrate - 0.7183 71.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3948 39.48%
CYP3A4 inhibition - 0.9039 90.39%
CYP2C9 inhibition - 0.9296 92.96%
CYP2C19 inhibition - 0.9016 90.16%
CYP2D6 inhibition - 0.7924 79.24%
CYP1A2 inhibition - 0.6869 68.69%
CYP2C8 inhibition - 0.9878 98.78%
CYP inhibitory promiscuity - 0.8972 89.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7205 72.05%
Eye corrosion - 0.8852 88.52%
Eye irritation + 0.9728 97.28%
Skin irritation - 0.5578 55.78%
Skin corrosion - 0.6316 63.16%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6406 64.06%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5960 59.60%
Acute Oral Toxicity (c) III 0.7415 74.15%
Estrogen receptor binding - 0.9239 92.39%
Androgen receptor binding - 0.7609 76.09%
Thyroid receptor binding - 0.8873 88.73%
Glucocorticoid receptor binding - 0.8369 83.69%
Aromatase binding - 0.7550 75.50%
PPAR gamma - 0.8406 84.06%
Honey bee toxicity - 0.8219 82.19%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.9486 94.86%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3137262 O60341 LSD1/CoREST complex 95.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.52% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.54% 97.05%
CHEMBL2581 P07339 Cathepsin D 84.40% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.00% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.24% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.85% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.77% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.34% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Punica granatum

Cross-Links

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PubChem 145745
LOTUS LTS0174774
wikiData Q105129473