Npc267584

Details

• Internal ID: dcb08ca1-8ec4-4571-b8c9-d738d65e81ac
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Trimethylsilyl esters
• IUPAC Name: trimethylsilyl dodecanoate
• InChI: InChI=1S/C15H32O2Si/c1-5-6-7-8-9-10-11-12-13-14-15(16)17-18(2,3)4/h5-14H2,1-4H3
• InChI Key: RHDZBWSXEZTMPK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₂O₂Si
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.217156794 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• Npc267584
• Trimethylsilyl laurate
• trimethylsilyl dodecanoate
• Dodecanoic acid, trimethylsilyl ester
• 55520-95-1
• Dodecanoic acid, TMS derivative
• Lauric acid (TMS)
• Dodecanoic acid, TMS ester
• SCHEMBL2701285
• Lauric acid, trimethylsilyl ester
• CHEBI:180706
• DTXSID101347119
• DB-257219
• Q63399260

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8967	89.67%
Caco-2	+	0.8107	81.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.4271	42.71%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7334	73.34%
P-glycoprotein inhibitior	-	0.9267	92.67%
P-glycoprotein substrate	-	0.9480	94.80%
CYP3A4 substrate	-	0.6202	62.02%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.9544	95.44%
CYP2C9 inhibition	-	0.8582	85.82%
CYP2C19 inhibition	-	0.8526	85.26%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	-	0.7064	70.64%
CYP2C8 inhibition	-	0.8472	84.72%
CYP inhibitory promiscuity	-	0.9611	96.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6549	65.49%
Eye corrosion	+	0.8632	86.32%
Eye irritation	+	0.9393	93.93%
Skin irritation	-	0.8472	84.72%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6140	61.40%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6339	63.39%
skin sensitisation	-	0.7095	70.95%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8531	85.31%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7010	70.10%
Acute Oral Toxicity (c)	III	0.6239	62.39%
Estrogen receptor binding	-	0.5853	58.53%
Androgen receptor binding	-	0.8917	89.17%
Thyroid receptor binding	-	0.5423	54.23%
Glucocorticoid receptor binding	-	0.6516	65.16%
Aromatase binding	-	0.6454	64.54%
PPAR gamma	-	0.6279	62.79%
Honey bee toxicity	-	0.9936	99.36%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.8268	82.68%
Fish aquatic toxicity	+	0.9189	91.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.48%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.39%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.25%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.27%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.65%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.10%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.28%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.21%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

• Polygonatum odoratum

Cross-Links

• PubChem: 521640
• NPASS: NPC267584