5-HYDROXYMETHOXYMETHYL-1-AZA-3,7-DIOXABICYCLO(3.3.0)OCTANE

Mainterm	5-HYDROXYMETHOXYMETHYL-1-AZA-3,7-DIOXABICYCLO(3.3.0)OCTANE
CAS Reg.No.(or other ID)	59720-42-2
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	62120
IUPAC Name	1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxymethanol
InChI	InChI=1S/C7H13NO4/c9-6-12-3-7-1-10-4-8(7)5-11-2-7/h9H,1-6H2
InChI Key	LOOVHMYLQJKYRI-UHFFFAOYSA-N
Canonical SMILES	C1C2(COCN2CO1)COCO
Molecular Formula	C7H13NO4
Wikipedia	5-(hydroxymethylmono(oxymethylene))-1-aza-3,7-dioxabicyclo(3.3.0)octane

From Pubchem

Property Name	Property Value
Molecular Weight	175.184
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Complexity	154.0
CACTVS Substructure Key Fingerprint	A A A D c c B i O A A A A A A A A A A A A A A A A A A A A W L A A A A A A A A A A A A W A A A A A A A A H g A A C A A A D I i h g A c A C A M A B g A A A A A A A A A A A A A A A A A A A A A I A A A S E A A A A A A J A A A B A A A U 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	51.2
Monoisotopic Mass	175.084
Exact Mass	175.084
XLogP3	None
XLogP3-AA	-1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9677
Human Intestinal Absorption	HIA+	0.9303
Caco-2 Permeability	Caco2-	0.5588
P-glycoprotein Substrate	Non-substrate	0.6120
P-glycoprotein Inhibitor	Non-inhibitor	0.8818
P-glycoprotein Inhibitor	Non-inhibitor	0.8536
Renal Organic Cation Transporter	Non-inhibitor	0.7852
Distribution
Subcellular localization	Lysosome	0.6256
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9226
CYP450 2D6 Substrate	Non-substrate	0.7548
CYP450 3A4 Substrate	Non-substrate	0.6233
CYP450 1A2 Inhibitor	Non-inhibitor	0.7542
CYP450 2C9 Inhibitor	Non-inhibitor	0.8661
CYP450 2D6 Inhibitor	Non-inhibitor	0.8528
CYP450 2C19 Inhibitor	Non-inhibitor	0.7731
CYP450 3A4 Inhibitor	Non-inhibitor	0.8964
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9080
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9589
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9382
AMES Toxicity	Non AMES toxic	0.6127
Carcinogens	Non-carcinogens	0.8739
Fish Toxicity	Low FHMT	0.9577
Tetrahymena Pyriformis Toxicity	Low TPT	0.8275
Honey Bee Toxicity	High HBT	0.5187
Biodegradation	Not ready biodegradable	0.9918
Acute Oral Toxicity	III	0.5889
Carcinogenicity (Three-class)	Non-required	0.5713

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5778	LogS
Caco-2 Permeability	0.7605	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3010	LD50, mol/kg
Fish Toxicity	2.4408	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3467	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Oxazolidines
Intermediate Tree Nodes	Not available
Direct Parent	Oxazolidines
Alternative Parents	Organopnictogen compounds Hemiacetals Hydrocarbon derivatives Hemiaminals Oxacyclic compounds Azacyclic compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Oxazolidine - Hemiaminal - Hemiacetal - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as oxazolidines. These are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.