2-[2-[1-(5-chloro-1H-pyrrol-2-yl)prop-1-en-2-yl]-1,3-oxazol-4-yl]-4-methoxy-3-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: 0ed7337d-f959-4922-aab3-b603baabb13c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-[2-[1-(5-chloro-1H-pyrrol-2-yl)prop-1-en-2-yl]-1,3-oxazol-4-yl]-4-methoxy-3-methyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C17H17ClN2O4/c1-9(6-11-4-5-14(18)19-11)17-20-12(8-23-17)16-10(2)13(22-3)7-15(21)24-16/h4-8,10,16,19H,1-3H3
• InChI Key: HVDWUEDXQDMWCX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇ClN₂O₄
• Molecular Weight: 348.80 g/mol
• Exact Mass: 348.0876847 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6636	66.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5616	56.16%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8365	83.65%
P-glycoprotein inhibitior	+	0.6455	64.55%
P-glycoprotein substrate	-	0.7025	70.25%
CYP3A4 substrate	+	0.6141	61.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9067	90.67%
CYP3A4 inhibition	-	0.6226	62.26%
CYP2C9 inhibition	-	0.6097	60.97%
CYP2C19 inhibition	+	0.5899	58.99%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	+	0.6144	61.44%
CYP2C8 inhibition	+	0.5563	55.63%
CYP inhibitory promiscuity	+	0.7757	77.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7249	72.49%
Carcinogenicity (trinary)	Danger	0.4421	44.21%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9898	98.98%
Skin irritation	-	0.8104	81.04%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8026	80.26%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5976	59.76%
Acute Oral Toxicity (c)	III	0.5177	51.77%
Estrogen receptor binding	+	0.7951	79.51%
Androgen receptor binding	+	0.6733	67.33%
Thyroid receptor binding	+	0.8369	83.69%
Glucocorticoid receptor binding	+	0.7956	79.56%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.6603	66.03%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8788	87.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.88%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.71%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.54%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.52%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.15%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.70%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.92%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.45%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163001920
• LOTUS: LTS0011562
• wikiData: Q104168429