3-[2,3-Bis(trimethylsilyloxy)propyl]-5-dec-9-ynyloxolan-2-one

Details

• Internal ID: 44ced1e3-aa34-4256-860d-70af0fac508a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-[2,3-bis(trimethylsilyloxy)propyl]-5-dec-9-ynyloxolan-2-one
• SMILES (Canonical): C[Si](C)(C)OCC(CC1CC(OC1=O)CCCCCCCCC#C)O[Si](C)(C)C
• SMILES (Isomeric): C[Si](C)(C)OCC(CC1CC(OC1=O)CCCCCCCCC#C)O[Si](C)(C)C
• InChI: InChI=1S/C23H44O4Si2/c1-8-9-10-11-12-13-14-15-16-21-17-20(23(24)26-21)18-22(27-29(5,6)7)19-25-28(2,3)4/h1,20-22H,9-19H2,2-7H3
• InChI Key: HLXIGBXKGOXTIE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₄O₄Si₂
• Molecular Weight: 440.80 g/mol
• Exact Mass: 440.27781295 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 6.13
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6881	68.81%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6733	67.33%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5140	51.40%
P-glycoprotein inhibitior	-	0.5568	55.68%
P-glycoprotein substrate	-	0.6105	61.05%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	+	0.5914	59.14%
CYP2D6 substrate	-	0.8341	83.41%
CYP3A4 inhibition	-	0.7708	77.08%
CYP2C9 inhibition	-	0.8185	81.85%
CYP2C19 inhibition	-	0.7834	78.34%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8017	80.17%
CYP2C8 inhibition	-	0.7686	76.86%
CYP inhibitory promiscuity	-	0.9405	94.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6691	66.91%
Eye corrosion	-	0.9363	93.63%
Eye irritation	-	0.7971	79.71%
Skin irritation	-	0.8345	83.45%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4648	46.48%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6229	62.29%
skin sensitisation	-	0.8132	81.32%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7317	73.17%
Acute Oral Toxicity (c)	III	0.5699	56.99%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6430	64.30%
Thyroid receptor binding	+	0.5999	59.99%
Glucocorticoid receptor binding	+	0.7112	71.12%
Aromatase binding	-	0.6198	61.98%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7794	77.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8428	84.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.90%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	91.08%	92.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.02%	90.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.41%	95.17%
CHEMBL3524	P56524	Histone deacetylase 4	86.05%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.03%	95.56%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 162820182
• LOTUS: LTS0044327
• wikiData: Q104167990