6-Methoxychromone

Details

• Internal ID: 9923bf73-7b5c-4e2b-adcb-a856c12560a1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6-methoxychromen-4-one
• InChI: InChI=1S/C10H8O3/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-6H,1H3
• InChI Key: PGFLLSYSGYEGHZ-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₃
• Molecular Weight: 176.17 g/mol
• Exact Mass: 176.047344113 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 6-methoxy-4H-chromen-4-one
• 6-methoxychromen-4-one
• 59887-88-6
• 6-methoxy-4-benzopyranone
• 6-methoxy-benzopyran-4-one
• SCHEMBL8871485
• AKOS006278516
• BS-45720
• CS-0437966
• F71909

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8425	84.25%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6449	64.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	1.0000	100.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7540	75.40%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.9728	97.28%
CYP3A4 substrate	-	0.5692	56.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	-	0.6689	66.89%
CYP2C9 inhibition	+	0.6579	65.79%
CYP2C19 inhibition	+	0.9282	92.82%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	+	0.9967	99.67%
CYP2C8 inhibition	-	0.8741	87.41%
CYP inhibitory promiscuity	+	0.6343	63.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Warning	0.4663	46.63%
Eye corrosion	-	0.5718	57.18%
Eye irritation	+	0.9897	98.97%
Skin irritation	+	0.5332	53.32%
Skin corrosion	-	0.9868	98.68%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5616	56.16%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6690	66.90%
skin sensitisation	-	0.9223	92.23%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5243	52.43%
Acute Oral Toxicity (c)	III	0.8379	83.79%
Estrogen receptor binding	-	0.7074	70.74%
Androgen receptor binding	+	0.7459	74.59%
Thyroid receptor binding	-	0.7531	75.31%
Glucocorticoid receptor binding	-	0.7321	73.21%
Aromatase binding	-	0.5789	57.89%
PPAR gamma	-	0.7988	79.88%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5253	52.53%
Fish aquatic toxicity	+	0.7241	72.41%

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	97.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.19%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.72%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	85.92%	93.31%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.18%	96.77%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.60%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Salicornia europaea

Cross-Links

• PubChem: 688880
• LOTUS: LTS0074477
• wikiData: Q105208374