2-[4-[[2-(2-Hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-6-methyl-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol

Details

• Internal ID: 64ed6f12-56d5-42b7-9858-483845130194
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 2-[4-[[2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-6-methyl-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
• InChI: InChI=1S/C24H30O5/c1-13-7-17(15-11-21(23(3,4)25)28-19(15)9-13)27-18-8-14(2)10-20-16(18)12-22(29-20)24(5,6)26/h7-10,21-22,25-26H,11-12H2,1-6H3
• InChI Key: XBQWKMGDQPZNKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.20932405 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.5885	58.85%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7542	75.42%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.8985	89.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8748	87.48%
P-glycoprotein inhibitior	+	0.6290	62.90%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	-	0.5377	53.77%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	+	0.4342	43.42%
CYP3A4 inhibition	-	0.9289	92.89%
CYP2C9 inhibition	-	0.7626	76.26%
CYP2C19 inhibition	-	0.6431	64.31%
CYP2D6 inhibition	-	0.8007	80.07%
CYP1A2 inhibition	-	0.5127	51.27%
CYP2C8 inhibition	-	0.7420	74.20%
CYP inhibitory promiscuity	-	0.5184	51.84%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4239	42.39%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.6978	69.78%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6353	63.53%
Acute Oral Toxicity (c)	III	0.6858	68.58%
Estrogen receptor binding	+	0.8452	84.52%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	+	0.7599	75.99%
Glucocorticoid receptor binding	+	0.6527	65.27%
Aromatase binding	+	0.7471	74.71%
PPAR gamma	+	0.8675	86.75%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9462	94.62%

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	91.81%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.99%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.21%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.37%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.80%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.42%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.10%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.58%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.95%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049817
• LOTUS: LTS0224016
• wikiData: Q104200818