4-(2-Hydroxyethyl)-2-[4-(2-hydroxyethyl)phenoxy]phenol

Details

• Internal ID: b4a23fa5-adbf-4148-af90-cb0d7d0e07a8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 4-(2-hydroxyethyl)-2-[4-(2-hydroxyethyl)phenoxy]phenol
• SMILES (Canonical): C1=CC(=CC=C1CCO)OC2=C(C=CC(=C2)CCO)O
• SMILES (Isomeric): C1=CC(=CC=C1CCO)OC2=C(C=CC(=C2)CCO)O
• InChI: InChI=1S/C16H18O4/c17-9-7-12-1-4-14(5-2-12)20-16-11-13(8-10-18)3-6-15(16)19/h1-6,11,17-19H,7-10H2
• InChI Key: IXZOLWJHHYRLMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	+	0.5916	59.16%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8886	88.86%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6402	64.02%
P-glycoprotein inhibitior	-	0.8411	84.11%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	-	0.5840	58.40%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	+	0.3545	35.45%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.5671	56.71%
CYP2C19 inhibition	-	0.5460	54.60%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	+	0.5418	54.18%
CYP2C8 inhibition	+	0.7675	76.75%
CYP inhibitory promiscuity	-	0.5069	50.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.8329	83.29%
Skin irritation	-	0.7440	74.40%
Skin corrosion	-	0.9762	97.62%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6091	60.91%
Micronuclear	-	0.7382	73.82%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.5591	55.91%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5217	52.17%
Acute Oral Toxicity (c)	III	0.8460	84.60%
Estrogen receptor binding	+	0.9140	91.40%
Androgen receptor binding	+	0.7551	75.51%
Thyroid receptor binding	+	0.7157	71.57%
Glucocorticoid receptor binding	+	0.5654	56.54%
Aromatase binding	+	0.8636	86.36%
PPAR gamma	+	0.9019	90.19%
Honey bee toxicity	-	0.8339	83.39%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5799	57.99%
Fish aquatic toxicity	+	0.6545	65.45%

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	97.74%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.39%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.75%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.42%	99.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.07%	96.09%
CHEMBL3194	P02766	Transthyretin	89.42%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.60%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.61%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.15%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.54%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.74%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.39%	95.93%

Plants that contains it

• Fraxinus ornus

Cross-Links

• PubChem: 86163981
• NPASS: NPC178032
• LOTUS: LTS0039040
• wikiData: Q104402883