3,5-Dimethyl-7-carboxybenzofuran

Details

• Internal ID: 157ea646-e72b-474e-a7b8-1d2874b27303
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3,5-dimethyl-1-benzofuran-7-carboxylic acid
• InChI: InChI=1S/C11H10O3/c1-6-3-8-7(2)5-14-10(8)9(4-6)11(12)13/h3-5H,1-2H3,(H,12,13)
• InChI Key: WVWNCABYEAHELL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₃
• Molecular Weight: 190.19 g/mol
• Exact Mass: 190.062994177 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.6152	61.52%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4780	47.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8984	89.84%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.7263	72.63%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.9062	90.62%
CYP3A4 inhibition	-	0.9285	92.85%
CYP2C9 inhibition	-	0.9610	96.10%
CYP2C19 inhibition	-	0.9286	92.86%
CYP2D6 inhibition	-	0.9683	96.83%
CYP1A2 inhibition	+	0.5814	58.14%
CYP2C8 inhibition	-	0.7878	78.78%
CYP inhibitory promiscuity	-	0.9135	91.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8019	80.19%
Carcinogenicity (trinary)	Non-required	0.5674	56.74%
Eye corrosion	-	0.8653	86.53%
Eye irritation	+	0.9611	96.11%
Skin irritation	+	0.5465	54.65%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7968	79.68%
Micronuclear	+	0.5501	55.01%
Hepatotoxicity	+	0.7315	73.15%
skin sensitisation	-	0.7405	74.05%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7411	74.11%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	-	0.6513	65.13%
Androgen receptor binding	+	0.6707	67.07%
Thyroid receptor binding	-	0.6412	64.12%
Glucocorticoid receptor binding	-	0.5968	59.68%
Aromatase binding	-	0.5574	55.74%
PPAR gamma	-	0.5908	59.08%
Honey bee toxicity	-	0.9688	96.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.8687	86.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.24%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.04%	81.11%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.17%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.62%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.95%	94.42%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.61%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.44%	99.23%

Plants that contains it

• Petasites albus

Cross-Links

• PubChem: 129882196
• LOTUS: LTS0026865
• wikiData: Q105313841