3-Methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one

Details

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Internal ID 5f627b1e-6fb3-4f06-bce4-8ddf30cfc125
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles
IUPAC Name 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
SMILES (Canonical) CC(C)C(=O)COC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3
SMILES (Isomeric) CC(C)C(=O)COC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3
InChI InChI=1S/C19H18N2O3/c1-13(2)17(22)12-23-16-7-5-14(6-8-16)18-11-21-19(24-18)15-4-3-9-20-10-15/h3-11,13H,12H2,1-2H3
InChI Key TVFWTFSOPFWJND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18N2O3
Molecular Weight 322.40 g/mol
Exact Mass 322.13174244 g/mol
Topological Polar Surface Area (TPSA) 65.20 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.5068 50.68%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8876 88.76%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.9442 94.42%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9017 90.17%
P-glycoprotein inhibitior - 0.4296 42.96%
P-glycoprotein substrate - 0.8250 82.50%
CYP3A4 substrate - 0.5100 51.00%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.7733 77.33%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.6222 62.22%
CYP2C19 inhibition + 0.6123 61.23%
CYP2D6 inhibition - 0.8653 86.53%
CYP1A2 inhibition + 0.8178 81.78%
CYP2C8 inhibition + 0.8114 81.14%
CYP inhibitory promiscuity + 0.7666 76.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9572 95.72%
Skin irritation - 0.8346 83.46%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9139 91.39%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8208 82.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7851 78.51%
Acute Oral Toxicity (c) III 0.7358 73.58%
Estrogen receptor binding + 0.8997 89.97%
Androgen receptor binding + 0.6353 63.53%
Thyroid receptor binding + 0.7817 78.17%
Glucocorticoid receptor binding + 0.7254 72.54%
Aromatase binding + 0.8980 89.80%
PPAR gamma + 0.7642 76.42%
Honey bee toxicity - 0.8777 87.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.4648 46.48%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.02% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.38% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.49% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.56% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.62% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.76% 97.53%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.87% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.58% 93.65%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.45% 83.57%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.51% 81.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.43% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.27% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.16% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 88.11% 93.31%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.65% 93.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.62% 89.34%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.61% 85.30%
CHEMBL255 P29275 Adenosine A2b receptor 84.44% 98.59%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.18% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.79% 96.25%
CHEMBL4208 P20618 Proteasome component C5 82.71% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.15% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.88% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.34% 100.00%

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.
Halfordia kendack

Cross-Links

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PubChem 163000587
LOTUS LTS0186933
wikiData Q105265265