Hexadecanoic acid, 3-[(trimethylsilyl)oxy]propyl ester

Details

• Internal ID: 4cc1601e-9fff-4721-8465-fb84701f0cff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-trimethylsilyloxypropyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCCCO[Si](C)(C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OCCCO[Si](C)(C)C
• InChI: InChI=1S/C22H46O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(23)24-20-18-21-25-26(2,3)4/h5-21H2,1-4H3
• InChI Key: BJPLAFKYEWJJLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₆O₃Si
• Molecular Weight: 386.70 g/mol
• Exact Mass: 386.32162186 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 7.25
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 19

Synonyms

• Palmitic acid 3-[(trimethylsilyl)oxy]propyl ester
• BJPLAFKYEWJJLS-UHFFFAOYSA-N
• 3-Hydroxypropyl palmitate, TMS derivative
• 56630-48-9
• 3-[(Trimethylsilyl)oxy]propyl palmitate #
• 1-Palmitoyl-1,3-propanediol, trimethylsilyl

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8204	82.04%
Caco-2	+	0.5729	57.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5065	50.65%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5201	52.01%
P-glycoprotein inhibitior	-	0.6937	69.37%
P-glycoprotein substrate	-	0.8997	89.97%
CYP3A4 substrate	-	0.5313	53.13%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.9660	96.60%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.8406	84.06%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.8217	82.17%
CYP2C8 inhibition	-	0.7341	73.41%
CYP inhibitory promiscuity	-	0.9617	96.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6023	60.23%
Carcinogenicity (trinary)	Non-required	0.5879	58.79%
Eye corrosion	+	0.6809	68.09%
Eye irritation	+	0.9331	93.31%
Skin irritation	-	0.8898	88.98%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6921	69.21%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5464	54.64%
skin sensitisation	-	0.8193	81.93%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.5925	59.25%
Estrogen receptor binding	-	0.7474	74.74%
Androgen receptor binding	-	0.8552	85.52%
Thyroid receptor binding	-	0.6378	63.78%
Glucocorticoid receptor binding	-	0.6523	65.23%
Aromatase binding	-	0.6520	65.20%
PPAR gamma	-	0.5951	59.51%
Honey bee toxicity	-	0.9857	98.57%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7418	74.18%
Fish aquatic toxicity	+	0.9119	91.19%

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	97.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.11%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.89%	92.08%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.96%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.83%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	84.13%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL2885	P07451	Carbonic anhydrase III	81.72%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.22%	85.94%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 545687
• NPASS: NPC24100