PlantaeDB Logo
Login Sign-up

3-[5-(7-Methoxy-2H-1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]pyridine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 15fe3ec0-98b1-4d67-9eb7-67501d5aefcf
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 5-(7-methoxy-1,3-benzodioxol-5-yl)-2-pyridin-3-yl-1,3-oxazole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H12N2O4/c1-19-12-5-11(6-13-15(12)21-9-20-13)14-8-18-16(22-14)10-3-2-4-17-7-10/h2-8H,9H2,1H3
InChI Key DVMWPCNJMMDIPT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H12N2O4
Molecular Weight 296.28 g/mol
Exact Mass 296.07970687 g/mol
Topological Polar Surface Area (TPSA) 66.60 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
DTXSID40755284
3-[5-(7-Methoxy-2H-1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]pyridine

2D Structure

Top
2D Structure of 3-[5-(7-Methoxy-2H-1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]pyridine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 + 0.5596 55.96%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6096 60.96%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.9590 95.90%
OATP1B3 inhibitior + 0.9554 95.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5940 59.40%
P-glycoprotein inhibitior + 0.6009 60.09%
P-glycoprotein substrate - 0.7013 70.13%
CYP3A4 substrate - 0.5132 51.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7250 72.50%
CYP3A4 inhibition + 0.9560 95.60%
CYP2C9 inhibition + 0.7966 79.66%
CYP2C19 inhibition + 0.8805 88.05%
CYP2D6 inhibition - 0.6918 69.18%
CYP1A2 inhibition + 0.9135 91.35%
CYP2C8 inhibition + 0.8376 83.76%
CYP inhibitory promiscuity + 0.9380 93.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5434 54.34%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8361 83.61%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6742 67.42%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6325 63.25%
Acute Oral Toxicity (c) III 0.7022 70.22%
Estrogen receptor binding + 0.9448 94.48%
Androgen receptor binding - 0.5977 59.77%
Thyroid receptor binding + 0.8374 83.74%
Glucocorticoid receptor binding + 0.8471 84.71%
Aromatase binding + 0.8579 85.79%
PPAR gamma + 0.8037 80.37%
Honey bee toxicity - 0.7409 74.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.5906 59.06%

Targets

Top

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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 97.93% 85.30%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.14% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.50% 96.77%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.73% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.68% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL5747 Q92793 CREB-binding protein 90.12% 95.12%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.05% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.02% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.66% 80.96%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 86.93% 94.03%
CHEMBL3706 P78536 ADAM17 86.83% 90.71%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 86.83% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.97% 92.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.05% 93.65%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.64% 94.80%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.63% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.61% 91.11%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.07% 82.67%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 83.91% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.48% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.19% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.16% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.07% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.97% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.30% 99.17%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 71326031
LOTUS LTS0202805
wikiData Q82706845