5,5-BIS(BROMOACETOXYMETHYL)-M-DIOXANE

Mainterm	5,5-BIS(BROMOACETOXYMETHYL)-M-DIOXANE
CAS Reg.No.(or other ID)	5489-70-3
Regnum	176.300

From www.fda.gov

2D Structure
CID	72941461
IUPAC Name	[5-[(2-bromoacetyl)oxymethyl]-1,3-dioxan-5-yl]methyl 2-bromoacetate
InChI	InChI=1S/C10H14Br2O6/c11-1-8(13)17-5-10(3-15-7-16-4-10)6-18-9(14)2-12/h1-7H2
InChI Key	JFSBYZYBHKVSIK-UHFFFAOYSA-N
Canonical SMILES	C1C(COCO1)(COC(=O)CBr)COC(=O)CBr
Molecular Formula	C10H14Br2O6
Wikipedia	5,5-bis(bromoacetoxymethyl)-m-dioxane

From Pubchem

Property Name	Property Value
Molecular Weight	390.024
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Complexity	268.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O A A A G A A A A A A A A A A A A A A A A A A A A A A k A A A A A A A A A A A A A A A A G g B A A A A B T g C g g A M A C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A w A A A A A A A i A A A B A A A E 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	71.1
Monoisotopic Mass	387.916
Exact Mass	389.914
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9760
Human Intestinal Absorption	HIA+	0.8695
Caco-2 Permeability	Caco2-	0.5220
P-glycoprotein Substrate	Non-substrate	0.6349
P-glycoprotein Inhibitor	Non-inhibitor	0.7554
P-glycoprotein Inhibitor	Non-inhibitor	0.8176
Renal Organic Cation Transporter	Non-inhibitor	0.8375
Distribution
Subcellular localization	Mitochondria	0.7665
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9230
CYP450 2D6 Substrate	Non-substrate	0.8620
CYP450 3A4 Substrate	Non-substrate	0.7003
CYP450 1A2 Inhibitor	Non-inhibitor	0.7965
CYP450 2C9 Inhibitor	Non-inhibitor	0.7663
CYP450 2D6 Inhibitor	Non-inhibitor	0.8831
CYP450 2C19 Inhibitor	Non-inhibitor	0.5514
CYP450 3A4 Inhibitor	Inhibitor	0.5167
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9376
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9472
AMES Toxicity	AMES toxic	0.7068
Carcinogens	Non-carcinogens	0.7704
Fish Toxicity	Low FHMT	0.5468
Tetrahymena Pyriformis Toxicity	High TPT	0.9970
Honey Bee Toxicity	High HBT	0.6348
Biodegradation	Not ready biodegradable	0.9714
Acute Oral Toxicity	III	0.7091
Carcinogenicity (Three-class)	Non-required	0.4383

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1078	LogS
Caco-2 Permeability	0.8621	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4726	LD50, mol/kg
Fish Toxicity	1.4650	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9898	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dioxanes
Subclass	1,3-dioxanes
Intermediate Tree Nodes	Not available
Direct Parent	1,3-dioxanes
Alternative Parents	Acetals Carboxylic acid esters Organobromides Alkyl bromides Hydrocarbon derivatives Organic oxides Alpha-halocarboxylic acid derivatives Dicarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-dioxane - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl bromide - Organic oxide - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.