3,3-BIS(CHLOROMETHYL)OXETANE POLYMER

Mainterm	3,3-BIS(CHLOROMETHYL)OXETANE POLYMER
CAS Reg.No.(or other ID)	25323-58-4
Regnum	177.2430

From www.fda.gov

2D Structure
CID	6550
IUPAC Name	3,3-bis(chloromethyl)oxetane
InChI	InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2
InChI Key	CXURGFRDGROIKG-UHFFFAOYSA-N
Canonical SMILES	C1C(CO1)(CCl)CCl
Molecular Formula	C5H8Cl2O
Wikipedia	3,3-bis(chloromethyl)oxetane

From Pubchem

Property Name	Property Value
Molecular Weight	155.018
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	74.5
CACTVS Substructure Key Fingerprint	A A A D c c B g I A A G A A A A A A A A A A A A A A B I 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 I A A A A A D g O g g E I A A A A A B 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 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 A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	9.2
Monoisotopic Mass	153.995
Exact Mass	153.995
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9783
Human Intestinal Absorption	HIA+	0.9946
Caco-2 Permeability	Caco2+	0.5983
P-glycoprotein Substrate	Non-substrate	0.7199
P-glycoprotein Inhibitor	Non-inhibitor	0.9577
P-glycoprotein Inhibitor	Non-inhibitor	0.8337
Renal Organic Cation Transporter	Non-inhibitor	0.7982
Distribution
Subcellular localization	Lysosome	0.5190
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8603
CYP450 2D6 Substrate	Non-substrate	0.8596
CYP450 3A4 Substrate	Non-substrate	0.7005
CYP450 1A2 Inhibitor	Non-inhibitor	0.6847
CYP450 2C9 Inhibitor	Non-inhibitor	0.7837
CYP450 2D6 Inhibitor	Non-inhibitor	0.9263
CYP450 2C19 Inhibitor	Non-inhibitor	0.5899
CYP450 3A4 Inhibitor	Non-inhibitor	0.9603
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9027
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9061
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9475
AMES Toxicity	AMES toxic	0.7970
Carcinogens	Carcinogens	0.5760
Fish Toxicity	Low FHMT	0.8577
Tetrahymena Pyriformis Toxicity	High TPT	0.9846
Honey Bee Toxicity	High HBT	0.7604
Biodegradation	Not ready biodegradable	0.9018
Acute Oral Toxicity	III	0.8024
Carcinogenicity (Three-class)	Danger	0.6202

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5780	LogS
Caco-2 Permeability	1.4139	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3806	LD50, mol/kg
Fish Toxicity	1.7621	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3402	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxetanes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Oxetanes
Alternative Parents	Hydrocarbon derivatives Alkyl chlorides Organochlorides Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oxetane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.