4-Methoxydibenzofuran-2,3-diol

Details

• Internal ID: 77c746d0-6d64-4c27-9cfa-2871ab22b296
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 4-methoxydibenzofuran-2,3-diol
• InChI: InChI=1S/C13H10O4/c1-16-13-11(15)9(14)6-8-7-4-2-3-5-10(7)17-12(8)13/h2-6,14-15H,1H3
• InChI Key: QNHXEWGIRVKBDF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₄
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.05790880 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	-	0.5971	59.71%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6569	65.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9905	99.05%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7139	71.39%
P-glycoprotein inhibitior	-	0.7920	79.20%
P-glycoprotein substrate	-	0.9230	92.30%
CYP3A4 substrate	-	0.5107	51.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3618	36.18%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	+	0.5221	52.21%
CYP2C19 inhibition	+	0.7190	71.90%
CYP2D6 inhibition	-	0.7516	75.16%
CYP1A2 inhibition	+	0.9577	95.77%
CYP2C8 inhibition	+	0.6230	62.30%
CYP inhibitory promiscuity	+	0.8070	80.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Warning	0.4837	48.37%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.9063	90.63%
Skin irritation	-	0.6232	62.32%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6719	67.19%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7918	79.18%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8968	89.68%
Acute Oral Toxicity (c)	III	0.5642	56.42%
Estrogen receptor binding	+	0.8548	85.48%
Androgen receptor binding	+	0.7775	77.75%
Thyroid receptor binding	+	0.6220	62.20%
Glucocorticoid receptor binding	+	0.8123	81.23%
Aromatase binding	+	0.7332	73.32%
PPAR gamma	+	0.5603	56.03%
Honey bee toxicity	-	0.9456	94.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9198	91.98%

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	99.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.60%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.82%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL2535	P11166	Glucose transporter	83.69%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.55%	99.15%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.22%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	83.11%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.64%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.64%	98.95%

Plants that contains it

• Pourthiaea arguta

Cross-Links

• PubChem: 44219726
• LOTUS: LTS0214608
• wikiData: Q105224476