TETRAMETHYLTETRAVINYLCYCLOTETRASILOXANE

Mainterm	TETRAMETHYLTETRAVINYLCYCLOTETRASILOXANE
CAS Reg.No.(or other ID)	2554-06-5
Regnum	175.320

From www.fda.gov

2D Structure
CID	75706
IUPAC Name	2,4,6,8-tetrakis(ethenyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
InChI	InChI=1S/C12H24O4Si4/c1-9-17(5)13-18(6,10-2)15-20(8,12-4)16-19(7,11-3)14-17/h9-12H,1-4H2,5-8H3
InChI Key	VMAWODUEPLAHOE-UHFFFAOYSA-N
Canonical SMILES	C[Si]1(O[Si](O[Si](O[Si](O1)(C)C=C)(C)C=C)(C)C=C)C=C
Molecular Formula	C12H24O4Si4
Wikipedia	2,4,6,8-tetramethyl-2,4,6,8-tetravinylcyclotetrasiloxane

From Pubchem

Property Name	Property Value
Molecular Weight	344.66
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	341.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A S A A A A A A A A G B A A A E A A A A C A I A B C A A A A A A G A A A A C A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	36.9
Monoisotopic Mass	344.075
Exact Mass	344.075
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9601
Human Intestinal Absorption	HIA+	0.9025
Caco-2 Permeability	Caco2+	0.5577
P-glycoprotein Substrate	Non-substrate	0.7257
P-glycoprotein Inhibitor	Non-inhibitor	0.8033
P-glycoprotein Inhibitor	Non-inhibitor	0.9370
Renal Organic Cation Transporter	Non-inhibitor	0.9457
Distribution
Subcellular localization	Mitochondria	0.3949
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8492
CYP450 2D6 Substrate	Non-substrate	0.8374
CYP450 3A4 Substrate	Non-substrate	0.6049
CYP450 1A2 Inhibitor	Non-inhibitor	0.7304
CYP450 2C9 Inhibitor	Non-inhibitor	0.8777
CYP450 2D6 Inhibitor	Non-inhibitor	0.9307
CYP450 2C19 Inhibitor	Non-inhibitor	0.7966
CYP450 3A4 Inhibitor	Non-inhibitor	0.7826
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9130
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9575
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9788
AMES Toxicity	Non AMES toxic	0.6820
Carcinogens	Non-carcinogens	0.5831
Fish Toxicity	Low FHMT	0.6121
Tetrahymena Pyriformis Toxicity	High TPT	0.9047
Honey Bee Toxicity	High HBT	0.8058
Biodegradation	Not ready biodegradable	0.9974
Acute Oral Toxicity	II	0.4401
Carcinogenicity (Three-class)	Non-required	0.5073

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2832	LogS
Caco-2 Permeability	1.1637	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8001	LD50, mol/kg
Fish Toxicity	1.3625	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1779	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Not available
Direct Parent	Organoheterosilanes
Alternative Parents	Organic metalloid salts Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Organoheterosilane - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as organoheterosilanes. These are organosilicon compounds where the tetravalent silicon atom is linked to one or more heteroatoms.