Dodecamethylcyclohexasiloxane

Details

• Internal ID: 93a6c012-71be-404c-addb-0f608ff4a703
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Organoheterosilanes
• IUPAC Name: 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
• SMILES (Canonical): C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C
• SMILES (Isomeric): C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C
• InChI: InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3
• InChI Key: IUMSDRXLFWAGNT-UHFFFAOYSA-N
• Popularity: 226 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₃₆O₆Si₆
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.11274807 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 540-97-6
• Cyclohexasiloxane, dodecamethyl-
• Cyclomethicone 6
• 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
• Cyclohexasiloxane
• EINECS 208-762-8
• UNII-XHK3U310BA
• XHK3U310BA
• HSDB 7723
• 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane
• EC 208-762-8
• dodecamethyl cyclohexasiloxane
• SCHEMBL93785
• XIAMETER PMX-0246
• C12H36O6Si6
• CYCLOHEXASILOXANE [INCI]
• DTXSID6027183
• IUMSDRXLFWAGNT-UHFFFAOYSA-
• CHEBI:191103
• IUMSDRXLFWAGNT-UHFFFAOYSA-N
• C12-H36-O6-Si6
• D6 (Dodecamethylcyclohexasiloxane)
• CYCLOMETHICONE 6 [USP-RS]
• MFCD00144215
• AKOS015839990
• FS-5671
• DODECAMETHYLCYCLOHEXASILOXANE [MI]
• LS-57370
• DODECAMETHYLCYCLOHEXASILOXANE [HSDB]
• D2040
• DODECAMETHYLCYCLOHEXASILOXANE [WHO-DD]
• FT-0625566
• S08515
• T71035
• Dodecamethylcyclohexasiloxane, analytical standard
• A914553
• Q27293843
• 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane #
• Cyclohexasiloxane, 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-
• 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane, 95%
• 2,2,4,4,6,6,8,8,10,10,12,12-Dodecamethylcyclohexasiloxane, AldrichCPR
• Cyclomethicone 6, United States Pharmacopeia (USP) Reference Standard
• 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexa
• D-6
• InChI=1/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8800	88.00%
Caco-2	+	0.5964	59.64%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4556	45.56%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9701	97.01%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9026	90.26%
P-glycoprotein inhibitior	-	0.9282	92.82%
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	-	0.9161	91.61%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.8368	83.68%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.7769	77.69%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9573	95.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5650	56.50%
Eye corrosion	+	0.6961	69.61%
Eye irritation	+	0.9892	98.92%
Skin irritation	-	0.9122	91.22%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7216	72.16%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.9052	90.52%
skin sensitisation	-	0.7816	78.16%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5622	56.22%
Nephrotoxicity	+	0.7915	79.15%
Acute Oral Toxicity (c)	II	0.4178	41.78%
Estrogen receptor binding	-	0.8261	82.61%
Androgen receptor binding	-	0.8984	89.84%
Thyroid receptor binding	-	0.6876	68.76%
Glucocorticoid receptor binding	-	0.8576	85.76%
Aromatase binding	-	0.7479	74.79%
PPAR gamma	-	0.6153	61.53%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7866	78.66%

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

• Pterocarpus indicus

Cross-Links

• PubChem: 10911
• NPASS: NPC184166