Hexadecamethylcyclooctasiloxane

Details

• Internal ID: ea2960dd-5ecd-46c4-8206-4e968e47ee37
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Organoheterosilanes
• IUPAC Name: 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane
• InChI: InChI=1S/C16H48O8Si8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25/h1-16H3
• InChI Key: XKJMJYZFAWYREL-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₄₈O₈Si₈
• Molecular Weight: 593.20 g/mol
• Exact Mass: 592.15033076 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 556-68-3
• Cyclooctasiloxane, hexadecamethyl-
• UNII-2YAW49T07J
• Hexadecamethyl-cyclooctasioxane
• 2YAW49T07J
• CYCLOMETHICONE 8
• EINECS 209-137-2
• DTXSID0060305
• CHEBI:87984
• CYCLOOCTASILOXANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-HEXADECAMETHYL-
• RefChem:145943
• DTXCID7041916
• 209-137-2
• XKJMJYZFAWYREL-UHFFFAOYSA-N
• MFCD30725759
• 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane
• hexadecamethyl-cyclooctasiloxane
• C16H48O8Si8
• 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-Hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane;
• Hexadecamethylcycloctasiloxane
• SCHEMBL450212
• MSK161990
• AKOS030227996
• CYCLOOCTASILOXANE, HEXADECAMETHYL
• LS-14549
• SY055983
• H1288
• NS00043041
• A10827
• Q27160001
• 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-Hexadecamethylcyclooctasiloxane #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8115	81.15%
Caco-2	-	0.5207	52.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5008	50.08%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9701	97.01%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8819	88.19%
P-glycoprotein inhibitior	-	0.8642	86.42%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.7774	77.74%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.7930	79.30%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.8833	88.33%
CYP2C19 inhibition	-	0.8396	83.96%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8315	83.15%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9649	96.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5589	55.89%
Eye corrosion	+	0.8087	80.87%
Eye irritation	+	0.9584	95.84%
Skin irritation	-	0.8981	89.81%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6713	67.13%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.9052	90.52%
skin sensitisation	-	0.7800	78.00%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6497	64.97%
Nephrotoxicity	+	0.7915	79.15%
Acute Oral Toxicity (c)	III	0.4003	40.03%
Estrogen receptor binding	-	0.7785	77.85%
Androgen receptor binding	-	0.8984	89.84%
Thyroid receptor binding	-	0.5701	57.01%
Glucocorticoid receptor binding	-	0.7771	77.71%
Aromatase binding	-	0.6017	60.17%
PPAR gamma	-	0.5295	52.95%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8087	80.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 11170
• NPASS: NPC69288