POLY(1,2-DICHLOROETHANE-CO-EPICHLOROHYDRIN-CO-HEXAMETHYLENEDIAMINE)

Mainterm	POLY(1,2-DICHLOROETHANE-CO-EPICHLOROHYDRIN-CO-HEXAMETHYLENEDIAMINE)
CAS Reg.No.(or other ID)	51252-93-8
Regnum	176.170

From www.fda.gov

2D Structure
CID	6452387
IUPAC Name	2-(chloromethyl)oxirane;1,2-dichloroethane;hexane-1,6-diamine
InChI	InChI=1S/C6H16N2.C3H5ClO.C2H4Cl2/c7-5-3-1-2-4-6-8;4-1-3-2-5-3;3-1-2-4/h1-8H2;3H,1-2H2;1-2H2
InChI Key	QLEHKJLUMAEKQP-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)CCl.C(CCCN)CCN.C(CCl)Cl
Molecular Formula	C11H25Cl3N2O

From Pubchem

Property Name	Property Value
Molecular Weight	307.684
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	75.4
CACTVS Substructure Key Fingerprint	A A A D c e B z I A A G A A A A A A A A A A A A E 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 H g I Q A A A A C B f h g E Y A A A B A B A A A A A A A A A A A A A A A A A A A A M A A A w A A A A I A g A A A A A A A E A A A A A E 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 = =
Topological Polar Surface Area	64.6
Monoisotopic Mass	306.103
Exact Mass	306.103
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9379
Human Intestinal Absorption	HIA+	0.9707
Caco-2 Permeability	Caco2+	0.5300
P-glycoprotein Substrate	Non-substrate	0.5587
P-glycoprotein Inhibitor	Non-inhibitor	0.9431
P-glycoprotein Inhibitor	Non-inhibitor	0.8894
Renal Organic Cation Transporter	Non-inhibitor	0.6248
Distribution
Subcellular localization	Lysosome	0.7184
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8817
CYP450 2D6 Substrate	Non-substrate	0.7252
CYP450 3A4 Substrate	Non-substrate	0.7541
CYP450 1A2 Inhibitor	Non-inhibitor	0.7078
CYP450 2C9 Inhibitor	Non-inhibitor	0.8341
CYP450 2D6 Inhibitor	Non-inhibitor	0.7980
CYP450 2C19 Inhibitor	Non-inhibitor	0.7628
CYP450 3A4 Inhibitor	Non-inhibitor	0.8457
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8304
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7164
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7795
AMES Toxicity	AMES toxic	0.8197
Carcinogens	Non-carcinogens	0.6768
Fish Toxicity	Low FHMT	0.9704
Tetrahymena Pyriformis Toxicity	Low TPT	0.5156
Honey Bee Toxicity	Low HBT	0.5906
Biodegradation	Not ready biodegradable	0.8406
Acute Oral Toxicity	III	0.6456
Carcinogenicity (Three-class)	Non-required	0.4576

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6804	LogS
Caco-2 Permeability	1.2772	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5350	LD50, mol/kg
Fish Toxicity	2.4688	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1163	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Epoxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Epoxides
Alternative Parents	Monoalkylamines Hydrocarbon derivatives Alkyl chlorides Organochlorides Dialkyl ethers
Molecular Framework	Not available
Substituents	Dialkyl ether - Oxirane - Ether - Oxacycle - Alkyl chloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).