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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Halfordia kendack

Cross-Links

• PubChem: 163000587
• LOTUS: LTS0186933
• wikiData: Q105265265