2-Azaspiro[5.5]undecan-7-ol

Details

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Internal ID 8d5464e2-ca29-4d89-887d-d646597e14f1
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name 2-azaspiro[5.5]undecan-11-ol
SMILES (Canonical) C1CCC2(CCCNC2)C(C1)O
SMILES (Isomeric) C1CCC2(CCCNC2)C(C1)O
InChI InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2
InChI Key POCJOGNVFHPZNS-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C10H19NO
Molecular Weight 169.26 g/mol
Exact Mass 169.146664230 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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1195642-23-9
2-azaspiro[5.5]undecan-11-ol
FT-0770651
EN300-6496824

2D Structure

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2D Structure of 2-Azaspiro[5.5]undecan-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9485 94.85%
Caco-2 - 0.6165 61.65%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.7351 73.51%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9554 95.54%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.9146 91.46%
P-glycoprotein inhibitior - 0.9778 97.78%
P-glycoprotein substrate - 0.9285 92.85%
CYP3A4 substrate - 0.5816 58.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4671 46.71%
CYP3A4 inhibition - 0.9630 96.30%
CYP2C9 inhibition - 0.9259 92.59%
CYP2C19 inhibition - 0.9516 95.16%
CYP2D6 inhibition - 0.6532 65.32%
CYP1A2 inhibition - 0.9153 91.53%
CYP2C8 inhibition - 0.9358 93.58%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.8399 83.99%
Eye irritation + 0.8340 83.40%
Skin irritation + 0.7116 71.16%
Skin corrosion - 0.5353 53.53%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6309 63.09%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5855 58.55%
skin sensitisation - 0.7990 79.90%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7309 73.09%
Acute Oral Toxicity (c) III 0.6310 63.10%
Estrogen receptor binding - 0.8818 88.18%
Androgen receptor binding - 0.7919 79.19%
Thyroid receptor binding - 0.8320 83.20%
Glucocorticoid receptor binding - 0.8560 85.60%
Aromatase binding - 0.8557 85.57%
PPAR gamma - 0.8210 82.10%
Honey bee toxicity - 0.9150 91.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.9898 98.98%

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 96.61% 97.09%
CHEMBL238 Q01959 Dopamine transporter 92.49% 95.88%
CHEMBL3012 Q13946 Phosphodiesterase 7A 90.25% 99.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.22% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.13% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.71% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.82% 96.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.61% 98.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.73% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.59% 91.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.27% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.77% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.57% 93.03%
CHEMBL237 P41145 Kappa opioid receptor 83.31% 98.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.14% 95.71%
CHEMBL228 P31645 Serotonin transporter 82.19% 95.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.90% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.69% 96.03%
CHEMBL206 P03372 Estrogen receptor alpha 81.19% 97.64%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.19% 91.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.29% 97.28%

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.
Nitraria sibirica

Cross-Links

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PubChem 3555988
LOTUS LTS0003122
wikiData Q105212339