1-[2-(2-Hydroxypropan-2-yl)-1-benzofuran-4-yl]ethanone

Details

• Internal ID: 16688f41-cb38-4710-b237-b390934ac276
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 1-[2-(2-hydroxypropan-2-yl)-1-benzofuran-4-yl]ethanone
• InChI: InChI=1S/C13H14O3/c1-8(14)9-5-4-6-11-10(9)7-12(16-11)13(2,3)15/h4-7,15H,1-3H3
• InChI Key: DONNYSQJSMLHOP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.8191	81.91%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6441	64.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7720	77.20%
P-glycoprotein inhibitior	-	0.9252	92.52%
P-glycoprotein substrate	-	0.8284	82.84%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8081	80.81%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.8123	81.23%
CYP2C19 inhibition	-	0.8622	86.22%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	+	0.5081	50.81%
CYP2C8 inhibition	-	0.7662	76.62%
CYP inhibitory promiscuity	-	0.7650	76.50%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7936	79.36%
Carcinogenicity (trinary)	Non-required	0.4805	48.05%
Eye corrosion	-	0.9488	94.88%
Eye irritation	+	0.6166	61.66%
Skin irritation	-	0.6017	60.17%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7179	71.79%
Micronuclear	-	0.5699	56.99%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5482	54.82%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6791	67.91%
Acute Oral Toxicity (c)	III	0.7969	79.69%
Estrogen receptor binding	+	0.5299	52.99%
Androgen receptor binding	+	0.6020	60.20%
Thyroid receptor binding	-	0.5883	58.83%
Glucocorticoid receptor binding	+	0.5894	58.94%
Aromatase binding	+	0.5972	59.72%
PPAR gamma	+	0.6270	62.70%
Honey bee toxicity	-	0.9578	95.78%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8252	82.52%

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	96.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.35%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.95%	93.65%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.87%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.28%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%

Plants that contains it

• Liatris aspera

Cross-Links

• PubChem: 163195760
• LOTUS: LTS0054403
• wikiData: Q104986096