Bis(trimethylsilyl) 2,4-bis(4-trimethylsilyloxyphenyl)cyclobutane-1,3-dicarboxylate

Details

• Internal ID: 651c0b26-d05f-458b-b6d8-2928e755c997
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenoxy compounds
• IUPAC Name: bis(trimethylsilyl) 2,4-bis(4-trimethylsilyloxyphenyl)cyclobutane-1,3-dicarboxylate
• SMILES (Canonical): C[Si](C)(C)OC1=CC=C(C=C1)C2C(C(C2C(=O)O[Si](C)(C)C)C3=CC=C(C=C3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
• SMILES (Isomeric): C[Si](C)(C)OC1=CC=C(C=C1)C2C(C(C2C(=O)O[Si](C)(C)C)C3=CC=C(C=C3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C
• InChI: InChI=1S/C30H48O6Si4/c1-37(2,3)33-23-17-13-21(14-18-23)25-27(29(31)35-39(7,8)9)26(28(25)30(32)36-40(10,11)12)22-15-19-24(20-16-22)34-38(4,5)6/h13-20,25-28H,1-12H3
• InChI Key: LKRSQFNXURZKDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₆Si₄
• Molecular Weight: 617.00 g/mol
• Exact Mass: 616.25279538 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 7.98
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9041	90.41%
Caco-2	-	0.6563	65.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8764	87.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8246	82.46%
P-glycoprotein inhibitior	+	0.7540	75.40%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	+	0.5779	57.79%
CYP2D6 substrate	-	0.8205	82.05%
CYP3A4 inhibition	-	0.7456	74.56%
CYP2C9 inhibition	-	0.6262	62.62%
CYP2C19 inhibition	-	0.5179	51.79%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.5192	51.92%
CYP2C8 inhibition	-	0.7116	71.16%
CYP inhibitory promiscuity	-	0.7629	76.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5978	59.78%
Carcinogenicity (trinary)	Non-required	0.4531	45.31%
Eye corrosion	-	0.9263	92.63%
Eye irritation	-	0.8584	85.84%
Skin irritation	-	0.9082	90.82%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7404	74.04%
Micronuclear	-	0.5126	51.26%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7648	76.48%
Acute Oral Toxicity (c)	III	0.5054	50.54%
Estrogen receptor binding	+	0.7278	72.78%
Androgen receptor binding	+	0.8188	81.88%
Thyroid receptor binding	+	0.6369	63.69%
Glucocorticoid receptor binding	+	0.6814	68.14%
Aromatase binding	+	0.5413	54.13%
PPAR gamma	+	0.5724	57.24%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.93%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.33%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.21%	97.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.43%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.28%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%

Plants that contains it

• Cynodon dactylon

Cross-Links

• PubChem: 13989541
• LOTUS: LTS0051029
• wikiData: Q105153245