ALPHA-(OXIRANYLMETHYL)-OMEGA-(OXIRANYLMETHOXY)POLY(OXY(METHYL-1,2-ETHANEDIYL))

Mainterm	ALPHA-(OXIRANYLMETHYL)-OMEGA-(OXIRANYLMETHOXY)POLY(OXY(METHYL-1,2-ETHANEDIYL))
CAS Reg.No.(or other ID)	26142-30-3
Regnum

From www.fda.gov

2D Structure
CID	10330532
IUPAC Name	2,3-bis(oxiran-2-ylmethoxy)propan-1-ol
InChI	InChI=1S/C9H16O5/c10-1-7(12-5-9-6-14-9)2-11-3-8-4-13-8/h7-10H,1-6H2
InChI Key	IVIDDMGBRCPGLJ-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)COCC(CO)OCC2CO2
Molecular Formula	C9H16O5

From Pubchem

Property Name	Property Value
Molecular Weight	204.222
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Complexity	175.0
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 C A A A C B S g g A I A A A A A B g 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 E A A A A A A C Q A A B A A A D 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	63.8
Monoisotopic Mass	204.1
Exact Mass	204.1
XLogP3	None
XLogP3-AA	-1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.9634
Human Intestinal Absorption	HIA+	0.9102
Caco-2 Permeability	Caco2-	0.6469
P-glycoprotein Substrate	Non-substrate	0.5876
P-glycoprotein Inhibitor	Non-inhibitor	0.7906
P-glycoprotein Inhibitor	Non-inhibitor	0.7625
Renal Organic Cation Transporter	Non-inhibitor	0.8225
Distribution
Subcellular localization	Mitochondria	0.7086
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8795
CYP450 2D6 Substrate	Non-substrate	0.8490
CYP450 3A4 Substrate	Non-substrate	0.7331
CYP450 1A2 Inhibitor	Non-inhibitor	0.8580
CYP450 2C9 Inhibitor	Non-inhibitor	0.8401
CYP450 2D6 Inhibitor	Non-inhibitor	0.9205
CYP450 2C19 Inhibitor	Non-inhibitor	0.7609
CYP450 3A4 Inhibitor	Non-inhibitor	0.9147
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9404
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9135
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9135
AMES Toxicity	AMES toxic	0.9251
Carcinogens	Non-carcinogens	0.8264
Fish Toxicity	Low FHMT	0.9648
Tetrahymena Pyriformis Toxicity	High TPT	0.5000
Honey Bee Toxicity	High HBT	0.7056
Biodegradation	Not ready biodegradable	0.6236
Acute Oral Toxicity	II	0.4744
Carcinogenicity (Three-class)	Non-required	0.4495

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6576	LogS
Caco-2 Permeability	0.7270	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3997	LD50, mol/kg
Fish Toxicity	3.2109	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5504	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Diradylglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Dialkylglycerols
Alternative Parents	Primary alcohols Hydrocarbon derivatives Glycerol ethers Oxacyclic compounds Epoxides Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dialkylglycerol - Glycerol ether - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dialkylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ether linkages.