p-Hydroxybenzylmethylether

Details

• Internal ID: dbbe834f-c32e-4a1b-a359-3b1c6472947e
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 4-[2-[2-(4-hydroxyphenyl)ethoxy]ethyl]phenol
• SMILES (Canonical): C1=CC(=CC=C1CCOCCC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCOCCC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C16H18O3/c17-15-5-1-13(2-6-15)9-11-19-12-10-14-3-7-16(18)8-4-14/h1-8,17-18H,9-12H2
• InChI Key: IGCQTZQTGKNFLX-UHFFFAOYSA-N
• Popularity: 9 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): 49.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• SCHEMBL8389404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.8111	81.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9095	90.95%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.8873	88.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6570	65.70%
P-glycoprotein inhibitior	-	0.8406	84.06%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.6639	66.39%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4290	42.90%
CYP3A4 inhibition	-	0.7707	77.07%
CYP2C9 inhibition	-	0.6824	68.24%
CYP2C19 inhibition	+	0.7861	78.61%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.6582	65.82%
CYP2C8 inhibition	+	0.5467	54.67%
CYP inhibitory promiscuity	-	0.5737	57.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.5279	52.79%
Eye corrosion	-	0.9769	97.69%
Eye irritation	+	0.9515	95.15%
Skin irritation	-	0.9009	90.09%
Skin corrosion	-	0.9901	99.01%
Ames mutagenesis	-	0.8908	89.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.3998	39.98%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7723	77.23%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6072	60.72%
Acute Oral Toxicity (c)	III	0.7445	74.45%
Estrogen receptor binding	+	0.9040	90.40%
Androgen receptor binding	+	0.7608	76.08%
Thyroid receptor binding	-	0.5401	54.01%
Glucocorticoid receptor binding	-	0.6845	68.45%
Aromatase binding	-	0.6041	60.41%
PPAR gamma	+	0.6693	66.93%
Honey bee toxicity	-	0.7956	79.56%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	+	0.8907	89.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.53%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	86.44%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.78%	96.95%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.37%	94.01%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.07%	91.71%

Plants that contains it

• Gastrodia elata
• Spiranthes vernalis

Cross-Links

• PubChem: 23050675
• LOTUS: LTS0236083
• wikiData: Q105112534