2H-Pyran-2-one

Details

• Internal ID: 27434118-3622-4b32-b299-548e60b3b399
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: pyran-2-one
• InChI: InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
• InChI Key: ZPSJGADGUYYRKE-UHFFFAOYSA-N
• Popularity: 2,801 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄O₂
• Molecular Weight: 96.08 g/mol
• Exact Mass: 96.021129366 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• alpha-Pyrone
• 504-31-4
• pyran-2-one
• Pyranone
• 2-Pyranone
• 2-Pyrone
• Coumalin
• Pyrone
• .alpha.-Pyrone
• 2-oxo-2H-pyran
• CHEMBL1934663
• CHEBI:37965
• 8WW45I202V
• MFCD00006639
• a-pyrone
• oxidopyrylium
• UNII-8WW45I202V
• EINECS 207-990-5
• 2H-Pyrane-2-one
• 1,2-Pyrone
• 2H-Pyran, 2-oxo-
• 2H-Pyran-2-one, 90%
• DTXSID50198441
• BDBM50360796
• GEO-04164
• AKOS016033962
• CS-W013734
• AS-56552
• SY051694
• FT-0622198
• P1183
• 2H-Pyran-2-one, technical, >=90% (GC)
• 5-hydroxy-2,4-pentadienoic acid delta-lactone
• F16388
• 5-hydroxy-2,4-pentadienoic acid delta -lactone
• A828125
• Q209475
• 2,4-Pentadienoic acid, 5-hydroxy-, .delta.-lactone
• InChI=1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8338	83.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7077	70.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9602	96.02%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9567	95.67%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9961	99.61%
CYP3A4 substrate	-	0.7740	77.40%
CYP2C9 substrate	-	0.8621	86.21%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.9511	95.11%
CYP2C9 inhibition	-	0.9090	90.90%
CYP2C19 inhibition	-	0.8441	84.41%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.6704	67.04%
CYP2C8 inhibition	-	0.9763	97.63%
CYP inhibitory promiscuity	-	0.9574	95.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7848	78.48%
Carcinogenicity (trinary)	Non-required	0.5216	52.16%
Eye corrosion	+	0.9391	93.91%
Eye irritation	+	0.9947	99.47%
Skin irritation	+	0.9620	96.20%
Skin corrosion	+	0.5235	52.35%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8701	87.01%
Micronuclear	+	0.5181	51.81%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.7233	72.33%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.8124	81.24%
Acute Oral Toxicity (c)	III	0.5327	53.27%
Estrogen receptor binding	-	0.9395	93.95%
Androgen receptor binding	-	0.9040	90.40%
Thyroid receptor binding	-	0.8872	88.72%
Glucocorticoid receptor binding	-	0.8362	83.62%
Aromatase binding	-	0.8404	84.04%
PPAR gamma	-	0.8552	85.52%
Honey bee toxicity	-	0.9342	93.42%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4380	43.80%

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	92.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.49%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.08%	99.23%

Plants that contains it

• Dryas octopetala

Cross-Links

• PubChem: 68154
• LOTUS: LTS0231090
• wikiData: Q209475