4-[2-[1-(Furan-2-yl)-2-hydroxyethoxy]ethyl]phenol

Details

• Internal ID: b9eafb83-a43e-42d6-be71-e265c6158c60
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 4-[2-[1-(furan-2-yl)-2-hydroxyethoxy]ethyl]phenol
• InChI: InChI=1S/C14H16O4/c15-10-14(13-2-1-8-17-13)18-9-7-11-3-5-12(16)6-4-11/h1-6,8,14-16H,7,9-10H2
• InChI Key: PUFLCQMPJAHYJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8954	89.54%
Caco-2	-	0.5874	58.74%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8398	83.98%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7413	74.13%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	-	0.5276	52.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6912	69.12%
CYP3A4 inhibition	-	0.7936	79.36%
CYP2C9 inhibition	-	0.7488	74.88%
CYP2C19 inhibition	-	0.5915	59.15%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.6801	68.01%
CYP2C8 inhibition	+	0.5919	59.19%
CYP inhibitory promiscuity	+	0.5403	54.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4263	42.63%
Eye corrosion	-	0.9795	97.95%
Eye irritation	+	0.7761	77.61%
Skin irritation	-	0.7175	71.75%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6774	67.74%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6770	67.70%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6463	64.63%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	+	0.8385	83.85%
Androgen receptor binding	-	0.4900	49.00%
Thyroid receptor binding	-	0.7999	79.99%
Glucocorticoid receptor binding	-	0.7402	74.02%
Aromatase binding	-	0.5442	54.42%
PPAR gamma	+	0.6033	60.33%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.3898	38.98%

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	94.93%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.67%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.37%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	81.15%	98.75%
CHEMBL2954	P25774	Cathepsin S	80.54%	95.60%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.49%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74342825
• LOTUS: LTS0011175
• wikiData: Q104195433