4-BROMOACETOXYMETHYL-M-DIOXOLANE

Mainterm	4-BROMOACETOXYMETHYL-M-DIOXOLANE
CAS Reg.No.(or other ID)	5137-36-0
Regnum	176.300

From www.fda.gov

2D Structure
CID	107375
IUPAC Name	1,3-dioxolan-4-ylmethyl 2-bromoacetate
InChI	InChI=1S/C6H9BrO4/c7-1-6(8)10-3-5-2-9-4-11-5/h5H,1-4H2
InChI Key	XIPUPLUONQGLHW-UHFFFAOYSA-N
Canonical SMILES	C1C(OCO1)COC(=O)CBr
Molecular Formula	C6H9BrO4
Wikipedia	4-bromoacetoxymethyl-m-dioxolane

From Pubchem

Property Name	Property Value
Molecular Weight	225.038
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	139.0
CACTVS Substructure Key Fingerprint	A A A D c c B g O A A A E 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 A A A A A A A A A A A A A A G g B A A A A B S B S 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 x A A A A A A A i A A A B 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 A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	44.8
Monoisotopic Mass	223.968
Exact Mass	223.968
XLogP3	None
XLogP3-AA	0.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9852
Human Intestinal Absorption	HIA+	0.9842
Caco-2 Permeability	Caco2-	0.5461
P-glycoprotein Substrate	Non-substrate	0.7496
P-glycoprotein Inhibitor	Non-inhibitor	0.6642
P-glycoprotein Inhibitor	Non-inhibitor	0.5789
Renal Organic Cation Transporter	Non-inhibitor	0.7853
Distribution
Subcellular localization	Mitochondria	0.6904
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9230
CYP450 2D6 Substrate	Non-substrate	0.8527
CYP450 3A4 Substrate	Non-substrate	0.7011
CYP450 1A2 Inhibitor	Non-inhibitor	0.6080
CYP450 2C9 Inhibitor	Non-inhibitor	0.7301
CYP450 2D6 Inhibitor	Non-inhibitor	0.7948
CYP450 2C19 Inhibitor	Non-inhibitor	0.5412
CYP450 3A4 Inhibitor	Non-inhibitor	0.5208
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6136
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9410
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9338
AMES Toxicity	AMES toxic	0.7957
Carcinogens	Non-carcinogens	0.7688
Fish Toxicity	Low FHMT	0.5327
Tetrahymena Pyriformis Toxicity	High TPT	0.9870
Honey Bee Toxicity	High HBT	0.6904
Biodegradation	Not ready biodegradable	0.6697
Acute Oral Toxicity	III	0.4157
Carcinogenicity (Three-class)	Non-required	0.3726

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2909	LogS
Caco-2 Permeability	0.8076	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3285	LD50, mol/kg
Fish Toxicity	1.6642	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7077	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dioxolanes
Subclass	1,3-dioxolanes
Intermediate Tree Nodes	Not available
Direct Parent	1,3-dioxolanes
Alternative Parents	Acetals Carboxylic acid esters Organobromides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alpha-halocarboxylic acid derivatives Alkyl bromides Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-dioxolane - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - 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-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.