5-Ethenyl-6-methoxy-1-benzofuran

Details

• Internal ID: 751fc963-7364-4139-b673-24f7f9d6d78f
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 5-ethenyl-6-methoxy-1-benzofuran
• InChI: InChI=1S/C11H10O2/c1-3-8-6-9-4-5-13-11(9)7-10(8)12-2/h3-7H,1H2,2H3
• InChI Key: NOUMOQUWJXHYBN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₂
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.068079557 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8714	87.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4834	48.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9910	99.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7286	72.86%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.8951	89.51%
CYP3A4 substrate	-	0.6149	61.49%
CYP2C9 substrate	-	0.8224	82.24%
CYP2D6 substrate	-	0.6616	66.16%
CYP3A4 inhibition	-	0.8453	84.53%
CYP2C9 inhibition	-	0.6529	65.29%
CYP2C19 inhibition	+	0.7814	78.14%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	+	0.9462	94.62%
CYP2C8 inhibition	-	0.5832	58.32%
CYP inhibitory promiscuity	+	0.8602	86.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8348	83.48%
Carcinogenicity (trinary)	Warning	0.4854	48.54%
Eye corrosion	-	0.8637	86.37%
Eye irritation	+	0.9554	95.54%
Skin irritation	-	0.5862	58.62%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4225	42.25%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.6223	62.23%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4526	45.26%
Acute Oral Toxicity (c)	III	0.6616	66.16%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	-	0.5464	54.64%
Thyroid receptor binding	-	0.7025	70.25%
Glucocorticoid receptor binding	-	0.7303	73.03%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6465	64.65%
Honey bee toxicity	-	0.8575	85.75%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9589	95.89%

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	93.65%	91.11%
CHEMBL240	Q12809	HERG	91.40%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.17%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.08%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.06%	89.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.00%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.18%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	81.42%	90.20%

Plants that contains it

• Dorstenia barnimiana

Cross-Links

• PubChem: 14018772
• LOTUS: LTS0211585
• wikiData: Q105182815