2-[4-[4-(2-Hydroxyethyl)phenyl]peroxyphenyl]ethanol

Details

• Internal ID: a0592eb3-d920-4fbf-ac8d-5147ec06d4f8
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-[4-[4-(2-hydroxyethyl)phenyl]peroxyphenyl]ethanol
• InChI: InChI=1S/C16H18O4/c17-11-9-13-1-5-15(6-2-13)19-20-16-7-3-14(4-8-16)10-12-18/h1-8,17-18H,9-12H2
• InChI Key: PCKUKHGHYZTWTL-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): 58.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	+	0.6941	69.41%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8444	84.44%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7757	77.57%
P-glycoprotein inhibitior	-	0.5679	56.79%
P-glycoprotein substrate	-	0.9600	96.00%
CYP3A4 substrate	-	0.7098	70.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3662	36.62%
CYP3A4 inhibition	-	0.7315	73.15%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.5668	56.68%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6518	65.18%
CYP2C8 inhibition	-	0.8192	81.92%
CYP inhibitory promiscuity	-	0.5589	55.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7510	75.10%
Carcinogenicity (trinary)	Non-required	0.5707	57.07%
Eye corrosion	-	0.9653	96.53%
Eye irritation	+	0.8828	88.28%
Skin irritation	-	0.8131	81.31%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7346	73.46%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7488	74.88%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6218	62.18%
Acute Oral Toxicity (c)	III	0.8245	82.45%
Estrogen receptor binding	+	0.9066	90.66%
Androgen receptor binding	+	0.6704	67.04%
Thyroid receptor binding	+	0.7082	70.82%
Glucocorticoid receptor binding	-	0.5263	52.63%
Aromatase binding	+	0.7473	74.73%
PPAR gamma	+	0.7273	72.73%
Honey bee toxicity	-	0.7901	79.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	-	0.4003	40.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	92.69%	92.51%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.24%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.36%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.12%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.91%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.29%	93.81%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.76%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.38%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.14%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.70%	98.95%

Plants that contains it

• Clerodendrum bungei

Cross-Links

• PubChem: 5315547
• NPASS: NPC102903
• LOTUS: LTS0121671
• wikiData: Q105205811