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

Mainterm	5-HYDROXYMETHYL-1-AZA-3,7-DIOXABICYCLO(3.3.0)OCTANE
CAS Reg.No.(or other ID)	6542-37-6
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	62612
IUPAC Name	1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanol
InChI	InChI=1S/C6H11NO3/c8-1-6-2-9-4-7(6)5-10-3-6/h8H,1-5H2
InChI Key	BFHKYHMIVDBCPC-UHFFFAOYSA-N
Canonical SMILES	C1C2(COCN2CO1)CO
Molecular Formula	C6H11NO3
Wikipedia	hydroxymethyl dioxoazabicyclooctane

From Pubchem

Property Name	Property Value
Molecular Weight	145.158
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	129.0
CACTVS Substructure Key Fingerprint	A A A D c c B i M 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 Y A A 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 C E A A A A A A J Q A A B A A A 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 A A A A A A A A A A A A A = =
Topological Polar Surface Area	41.9
Monoisotopic Mass	145.074
Exact Mass	145.074
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9859
Human Intestinal Absorption	HIA+	0.9911
Caco-2 Permeability	Caco2-	0.5304
P-glycoprotein Substrate	Non-substrate	0.5963
P-glycoprotein Inhibitor	Non-inhibitor	0.9151
P-glycoprotein Inhibitor	Non-inhibitor	0.8581
Renal Organic Cation Transporter	Non-inhibitor	0.7400
Distribution
Subcellular localization	Lysosome	0.6817
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9028
CYP450 2D6 Substrate	Non-substrate	0.7198
CYP450 3A4 Substrate	Non-substrate	0.6202
CYP450 1A2 Inhibitor	Non-inhibitor	0.8266
CYP450 2C9 Inhibitor	Non-inhibitor	0.8804
CYP450 2D6 Inhibitor	Non-inhibitor	0.8834
CYP450 2C19 Inhibitor	Non-inhibitor	0.7991
CYP450 3A4 Inhibitor	Non-inhibitor	0.9773
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9549
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9422
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9464
AMES Toxicity	Non AMES toxic	0.5794
Carcinogens	Non-carcinogens	0.8609
Fish Toxicity	Low FHMT	0.9787
Tetrahymena Pyriformis Toxicity	Low TPT	0.8160
Honey Bee Toxicity	Low HBT	0.5431
Biodegradation	Not ready biodegradable	0.9940
Acute Oral Toxicity	III	0.5826
Carcinogenicity (Three-class)	Non-required	0.5828

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3607	LogS
Caco-2 Permeability	1.2125	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3275	LD50, mol/kg
Fish Toxicity	2.6923	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4566	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 Primary alcohols Hydrocarbon derivatives Hemiaminals Oxacyclic compounds Azacyclic compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Oxazolidine - Hemiaminal - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - 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.