6-phenyl-2H-pyran-2-one

Details

• Internal ID: 87bea846-1bd2-47fa-a04c-2dba7514bc9e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-phenylpyran-2-one
• SMILES (Canonical): C1=CC=C(C=C1)C2=CC=CC(=O)O2
• SMILES (Isomeric): C1=CC=C(C=C1)C2=CC=CC(=O)O2
• InChI: InChI=1S/C11H8O2/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-8H
• InChI Key: PJLHJVCEKHYUHV-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₂
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 6-phenyl-pyran-2-one
• 2128-90-7
• 6-phenyl-2-pyrone
• BCB02_000119
• SCHEMBL3415966
• DTXSID10409045
• BCB03_000214

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8678	86.78%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8341	83.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9669	96.69%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7560	75.60%
P-glycoprotein inhibitior	-	0.9434	94.34%
P-glycoprotein substrate	-	0.9888	98.88%
CYP3A4 substrate	-	0.7393	73.93%
CYP2C9 substrate	-	0.8476	84.76%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.8307	83.07%
CYP2C9 inhibition	-	0.5305	53.05%
CYP2C19 inhibition	+	0.6829	68.29%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	+	0.5473	54.73%
CYP2C8 inhibition	-	0.8668	86.68%
CYP inhibitory promiscuity	-	0.5581	55.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Warning	0.4201	42.01%
Eye corrosion	-	0.9300	93.00%
Eye irritation	+	0.9901	99.01%
Skin irritation	+	0.7319	73.19%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7490	74.90%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.5950	59.50%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5703	57.03%
Acute Oral Toxicity (c)	II	0.5981	59.81%
Estrogen receptor binding	+	0.6410	64.10%
Androgen receptor binding	-	0.6828	68.28%
Thyroid receptor binding	-	0.6263	62.63%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.8396	83.96%
PPAR gamma	+	0.5381	53.81%
Honey bee toxicity	-	0.9035	90.35%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8312	83.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.00%	94.62%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	83.25%	95.72%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.21%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.41%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%

Plants that contains it

• Aniba coto

Cross-Links

• PubChem: 5162569
• LOTUS: LTS0212089
• wikiData: Q82214703