2-Ethylhexyl trimethylsilyl phthalate

Details

• Internal ID: 14d56bfb-0df3-4ba5-98cc-604aaaf09450
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 1-O-(2-ethylhexyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
• SMILES (Isomeric): CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[Si](C)(C)C
• InChI: InChI=1S/C19H30O4Si/c1-6-8-11-15(7-2)14-22-18(20)16-12-9-10-13-17(16)19(21)23-24(3,4)5/h9-10,12-13,15H,6-8,11,14H2,1-5H3
• InChI Key: AVSOQCFDBGCSRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄Si
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.19133597 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 2-Ethylhexyl trimethylsilyl phthalate
• Mono-2-ethylhexyl phthalate, TMS derivative
• 1,2-Benzenedicarboxylic acid, 2-ethylhexyl trimethylsilyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9087	90.87%
Caco-2	+	0.6657	66.57%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7906	79.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4568	45.68%
P-glycoprotein inhibitior	-	0.5303	53.03%
P-glycoprotein substrate	-	0.7962	79.62%
CYP3A4 substrate	-	0.5160	51.60%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.7932	79.32%
CYP2C9 inhibition	-	0.7725	77.25%
CYP2C19 inhibition	-	0.7389	73.89%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.7596	75.96%
CYP2C8 inhibition	-	0.5765	57.65%
CYP inhibitory promiscuity	-	0.8956	89.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6743	67.43%
Carcinogenicity (trinary)	Non-required	0.5756	57.56%
Eye corrosion	-	0.9174	91.74%
Eye irritation	+	0.5334	53.34%
Skin irritation	-	0.8780	87.80%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7712	77.12%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7698	76.98%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5047	50.47%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7326	73.26%
Acute Oral Toxicity (c)	III	0.5416	54.16%
Estrogen receptor binding	-	0.5956	59.56%
Androgen receptor binding	+	0.7063	70.63%
Thyroid receptor binding	-	0.7261	72.61%
Glucocorticoid receptor binding	-	0.4654	46.54%
Aromatase binding	-	0.5334	53.34%
PPAR gamma	-	0.5309	53.09%
Honey bee toxicity	-	0.9788	97.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.10%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.26%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.32%	93.56%
CHEMBL3891	P07384	Calpain 1	84.63%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.79%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.58%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.51%	85.94%

Plants that contains it

• Lagerstroemia speciosa
• Uncaria macrophylla

Cross-Links

• PubChem: 91735738
• NPASS: NPC242199