(1'R,8R)-spiro[6,7-dihydro-5H-imidazo[1,2-a]pyridine-8,2'-cyclohexane]-1'-ol

Details

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Internal ID 756a9368-6c0e-496e-8b53-867a5baa8d8e
Taxonomy Organoheterocyclic compounds > Imidazopyridines
IUPAC Name (1'R,8R)-spiro[6,7-dihydro-5H-imidazo[1,2-a]pyridine-8,2'-cyclohexane]-1'-ol
SMILES (Canonical) C1CCC2(CCCN3C2=NC=C3)C(C1)O
SMILES (Isomeric) C1CC[C@]2(CCCN3C2=NC=C3)[C@@H](C1)O
InChI InChI=1S/C12H18N2O/c15-10-4-1-2-5-12(10)6-3-8-14-9-7-13-11(12)14/h7,9-10,15H,1-6,8H2/t10-,12+/m1/s1
InChI Key LAULFUSFQNMFPM-PWSUYJOCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H18N2O
Molecular Weight 206.28 g/mol
Exact Mass 206.141913202 g/mol
Topological Polar Surface Area (TPSA) 38.10 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'R,8R)-spiro[6,7-dihydro-5H-imidazo[1,2-a]pyridine-8,2'-cyclohexane]-1'-ol

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 + 0.5992 59.92%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6924 69.24%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9570 95.70%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.8953 89.53%
P-glycoprotein inhibitior - 0.9718 97.18%
P-glycoprotein substrate - 0.8213 82.13%
CYP3A4 substrate - 0.5148 51.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7615 76.15%
CYP3A4 inhibition - 0.6983 69.83%
CYP2C9 inhibition - 0.8193 81.93%
CYP2C19 inhibition - 0.8366 83.66%
CYP2D6 inhibition + 0.5985 59.85%
CYP1A2 inhibition - 0.5660 56.60%
CYP2C8 inhibition - 0.8259 82.59%
CYP inhibitory promiscuity - 0.7865 78.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6310 63.10%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8540 85.40%
Skin irritation - 0.7284 72.84%
Skin corrosion - 0.8827 88.27%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6967 69.67%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8792 87.92%
Acute Oral Toxicity (c) III 0.4801 48.01%
Estrogen receptor binding - 0.7127 71.27%
Androgen receptor binding + 0.6490 64.90%
Thyroid receptor binding - 0.6787 67.87%
Glucocorticoid receptor binding - 0.6967 69.67%
Aromatase binding - 0.5833 58.33%
PPAR gamma - 0.4835 48.35%
Honey bee toxicity - 0.9303 93.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity - 0.9105 91.05%

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
CHEMBL2243 O00519 Anandamide amidohydrolase 95.57% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 91.38% 90.24%
CHEMBL4040 P28482 MAP kinase ERK2 90.57% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.65% 93.10%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.29% 94.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.19% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.97% 93.04%
CHEMBL2581 P07339 Cathepsin D 81.87% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.31% 98.99%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.11% 98.33%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 80.88% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.81% 90.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.62% 82.86%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.53% 80.33%

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 162848492
LOTUS LTS0076564
wikiData Q105148961