2-Methoxy-1-benzofuran-5-carbaldehyde

Details

• Internal ID: bdadf816-b5c2-452e-8669-db7c634bb2d5
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-methoxy-1-benzofuran-5-carbaldehyde
• SMILES (Canonical): COC1=CC2=C(O1)C=CC(=C2)C=O
• SMILES (Isomeric): COC1=CC2=C(O1)C=CC(=C2)C=O
• InChI: InChI=1S/C10H8O3/c1-12-10-5-8-4-7(6-11)2-3-9(8)13-10/h2-6H,1H3
• InChI Key: AOBPPVSKOQIAKW-UHFFFAOYSA-N
• Popularity: 0 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): 39.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• 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	+	0.7553	75.53%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6173	61.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9760	97.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9272	92.72%
P-glycoprotein inhibitior	-	0.9344	93.44%
P-glycoprotein substrate	-	0.9705	97.05%
CYP3A4 substrate	-	0.6249	62.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7171	71.71%
CYP3A4 inhibition	-	0.9207	92.07%
CYP2C9 inhibition	-	0.6433	64.33%
CYP2C19 inhibition	-	0.5890	58.90%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	+	0.9540	95.40%
CYP2C8 inhibition	-	0.7226	72.26%
CYP inhibitory promiscuity	-	0.6353	63.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8486	84.86%
Carcinogenicity (trinary)	Warning	0.5912	59.12%
Eye corrosion	+	0.4687	46.87%
Eye irritation	+	0.9714	97.14%
Skin irritation	-	0.5125	51.25%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5965	59.65%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.6568	65.68%
skin sensitisation	-	0.8000	80.00%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5554	55.54%
Acute Oral Toxicity (c)	III	0.8087	80.87%
Estrogen receptor binding	+	0.5492	54.92%
Androgen receptor binding	+	0.5916	59.16%
Thyroid receptor binding	-	0.6984	69.84%
Glucocorticoid receptor binding	-	0.8320	83.20%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	-	0.7788	77.88%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8875	88.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.44%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.97%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.97%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.25%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.11%	91.49%
CHEMBL2487	P05067	Beta amyloid A4 protein	86.41%	96.74%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.71%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 122686067
• LOTUS: LTS0146053
• wikiData: Q104915526