Phenol, 4-[[4-(ethoxymethyl)phenoxy]methyl]-

Details

• Internal ID: 92e7c8ef-d542-40f3-a651-0942dd5973d7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 4-[[4-(ethoxymethyl)phenoxy]methyl]phenol
• SMILES (Canonical): CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
• SMILES (Isomeric): CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
• InChI: InChI=1S/C16H18O3/c1-2-18-11-13-5-9-16(10-6-13)19-12-14-3-7-15(17)8-4-14/h3-10,17H,2,11-12H2,1H3
• InChI Key: WJSPJKHTVCZJHC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 77160-41-9
• DTXSID80415719
• 4-ethoxymethylphenyl 4-hydroxybenzyl ether

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7188	71.88%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8258	82.58%
OATP2B1 inhibitior	-	0.8406	84.06%
OATP1B1 inhibitior	+	0.8632	86.32%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6393	63.93%
P-glycoprotein inhibitior	-	0.7330	73.30%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	-	0.5145	51.45%
CYP2C9 substrate	-	0.7713	77.13%
CYP2D6 substrate	+	0.3811	38.11%
CYP3A4 inhibition	-	0.9007	90.07%
CYP2C9 inhibition	-	0.7663	76.63%
CYP2C19 inhibition	+	0.6968	69.68%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	+	0.8215	82.15%
CYP2C8 inhibition	+	0.5891	58.91%
CYP inhibitory promiscuity	+	0.5238	52.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6730	67.30%
Carcinogenicity (trinary)	Non-required	0.5452	54.52%
Eye corrosion	-	0.9836	98.36%
Eye irritation	+	0.9534	95.34%
Skin irritation	-	0.7835	78.35%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3969	39.69%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.7107	71.07%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7516	75.16%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5685	56.85%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	+	0.9047	90.47%
Androgen receptor binding	+	0.8989	89.89%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	-	0.4657	46.57%
Aromatase binding	+	0.6623	66.23%
PPAR gamma	+	0.6894	68.94%
Honey bee toxicity	-	0.8537	85.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6550	65.50%
Fish aquatic toxicity	+	0.9519	95.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.17%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.12%	92.68%
CHEMBL4208	P20618	Proteasome component C5	91.46%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.21%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.07%	92.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.36%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	87.07%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.44%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.23%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	82.45%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.97%	97.09%

Plants that contains it

• Gastrodia elata

Cross-Links

• PubChem: 5317234
• NPASS: NPC56610