Methyl 2-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]acetate

Details

• Internal ID: 8f67fe5e-09b1-4c9c-abcd-d5b32862af6c
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: methyl 2-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]acetate
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC(=C2)CC(=O)OC)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=CC(=C2)CC(=O)OC)O
• InChI: InChI=1S/C14H18O4/c1-14(2,16)12-8-10-6-9(7-13(15)17-3)4-5-11(10)18-12/h4-6,12,16H,7-8H2,1-3H3
• InChI Key: GDYAJHUWOOEIEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.6038	60.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7959	79.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8564	85.64%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8052	80.52%
CYP3A4 substrate	+	0.5341	53.41%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7567	75.67%
CYP3A4 inhibition	-	0.8389	83.89%
CYP2C9 inhibition	-	0.7190	71.90%
CYP2C19 inhibition	-	0.7022	70.22%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.7868	78.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8019	80.19%
Carcinogenicity (trinary)	Non-required	0.5790	57.90%
Eye corrosion	-	0.9722	97.22%
Eye irritation	+	0.5339	53.39%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5720	57.20%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6903	69.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6070	60.70%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8226	82.26%
Acute Oral Toxicity (c)	III	0.6175	61.75%
Estrogen receptor binding	+	0.6958	69.58%
Androgen receptor binding	-	0.6502	65.02%
Thyroid receptor binding	-	0.5670	56.70%
Glucocorticoid receptor binding	-	0.5127	51.27%
Aromatase binding	+	0.6011	60.11%
PPAR gamma	+	0.6290	62.90%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9308	93.08%

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	96.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.48%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.52%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.88%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.32%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.24%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.82%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815518
• LOTUS: LTS0006963
• wikiData: Q104167082