2,2'-(OXYBIS((METHYL-2,1-ETHANEDIYL)-OXYMETHYLENE))BISOXIRANE

Mainterm	2,2'-(OXYBIS((METHYL-2,1-ETHANEDIYL)-OXYMETHYLENE))BISOXIRANE
CAS Reg.No.(or other ID)	41638-13-5
Regnum	175.105

From www.fda.gov

2D Structure
CID	70700644
IUPAC Name	2-[2-[1-(oxiran-2-ylmethoxy)propan-2-yloxy]propoxymethyl]oxirane
InChI	InChI=1S/C12H22O5/c1-9(3-13-5-11-7-15-11)17-10(2)4-14-6-12-8-16-12/h9-12H,3-8H2,1-2H3
InChI Key	HRYJRCRQCUEFLB-UHFFFAOYSA-N
Canonical SMILES	CC(COCC1CO1)OC(C)COCC2CO2
Molecular Formula	C12H22O5

From Pubchem

Property Name	Property Value
Molecular Weight	246.303
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Complexity	201.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A E i Q 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 G g A A A A A A C B S g g A I C A A A A B 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 B A A A A A A A C A A A B A A A C 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	52.8
Monoisotopic Mass	246.147
Exact Mass	246.147
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
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+	0.9788
Human Intestinal Absorption	HIA+	0.9774
Caco-2 Permeability	Caco2+	0.5082
P-glycoprotein Substrate	Non-substrate	0.5332
P-glycoprotein Inhibitor	Non-inhibitor	0.5843
P-glycoprotein Inhibitor	Non-inhibitor	0.7626
Renal Organic Cation Transporter	Non-inhibitor	0.8565
Distribution
Subcellular localization	Mitochondria	0.5949
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9045
CYP450 2D6 Substrate	Non-substrate	0.8304
CYP450 3A4 Substrate	Non-substrate	0.6120
CYP450 1A2 Inhibitor	Non-inhibitor	0.8035
CYP450 2C9 Inhibitor	Non-inhibitor	0.8435
CYP450 2D6 Inhibitor	Non-inhibitor	0.9103
CYP450 2C19 Inhibitor	Non-inhibitor	0.7708
CYP450 3A4 Inhibitor	Non-inhibitor	0.8108
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8665
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9142
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8767
AMES Toxicity	AMES toxic	0.9469
Carcinogens	Non-carcinogens	0.6475
Fish Toxicity	Low FHMT	0.9222
Tetrahymena Pyriformis Toxicity	High TPT	0.5879
Honey Bee Toxicity	High HBT	0.6851
Biodegradation	Not ready biodegradable	0.7980
Acute Oral Toxicity	III	0.5936
Carcinogenicity (Three-class)	Non-required	0.6120

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7746	LogS
Caco-2 Permeability	0.8798	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9369	LD50, mol/kg
Fish Toxicity	2.2621	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4054	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Epoxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Epoxides
Alternative Parents	Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).