Hydroquinone mono-trimethylsilyl ether

Details

• Internal ID: 64303ed7-e88c-4761-a61a-125a2c3d8ce3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxy compounds
• IUPAC Name: 4-trimethylsilyloxyphenol
• SMILES (Canonical): C[Si](C)(C)OC1=CC=C(C=C1)O
• SMILES (Isomeric): C[Si](C)(C)OC1=CC=C(C=C1)O
• InChI: InChI=1S/C9H14O2Si/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7,10H,1-3H3
• InChI Key: UDSMTNDZFCWEJL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₂Si
• Molecular Weight: 182.29 g/mol
• Exact Mass: 182.076306220 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Hydroquinone mono-trimethylsilyl ether
• Hydroquinone, mono-TMS
• SCHEMBL13318432
• 4-[(Trimethylsilyl)oxy]phenol #
• UDSMTNDZFCWEJL-UHFFFAOYSA-N
• 4-Hydroxyphenyl(trimethylsilyl) ether

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8768	87.68%
Caco-2	+	0.9114	91.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9512	95.12%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.6301	63.01%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	-	0.9123	91.23%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.7666	76.66%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.6782	67.82%
CYP2C8 inhibition	+	0.5790	57.90%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6246	62.46%
Carcinogenicity (trinary)	Non-required	0.6369	63.69%
Eye corrosion	+	0.6857	68.57%
Eye irritation	+	0.9778	97.78%
Skin irritation	-	0.7397	73.97%
Skin corrosion	-	0.8862	88.62%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7281	72.81%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	-	0.6274	62.74%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6780	67.80%
Acute Oral Toxicity (c)	III	0.6586	65.86%
Estrogen receptor binding	-	0.7025	70.25%
Androgen receptor binding	+	0.5833	58.33%
Thyroid receptor binding	-	0.7309	73.09%
Glucocorticoid receptor binding	-	0.7745	77.45%
Aromatase binding	-	0.7390	73.90%
PPAR gamma	-	0.5911	59.11%
Honey bee toxicity	-	0.9807	98.07%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6150	61.50%
Fish aquatic toxicity	-	0.3665	36.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.86%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	88.46%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.68%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.52%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	85.99%	92.51%
CHEMBL4208	P20618	Proteasome component C5	85.57%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.78%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.43%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	81.08%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%

Plants that contains it

• Prunus mume

Cross-Links

• PubChem: 597585
• NPASS: NPC153974