TETRAETHYLENEPENTAMINE CROSSLINKED WITH EPICHLOROHYDRIN

Mainterm	TETRAETHYLENEPENTAMINE CROSSLINKED WITH EPICHLOROHYDRIN
Doc Type	NUL
CAS Reg.No.(or other ID)	26658-42-4
Regnum	173.25 173.25(A)(6)

From www.fda.gov

2D Structure
CID	62816
IUPAC Name	N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;2-(chloromethyl)oxirane
InChI	InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2
InChI Key	GMRWGQCZJGVHKL-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)CCl.C(CNCCNCCNCCN)N
Molecular Formula	C11H28ClN5O
Wikipedia	Colestipol

From Pubchem

Property Name	Property Value
Molecular Weight	281.829
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Complexity	117.0
CACTVS Substructure Key Fingerprint	A A A D c e B z o A A E 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 L A B A A A A A A A A A A A A A A A A A A A A I A I A w A A Q A A A A A A Q A A A A E A C 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	101.0
Monoisotopic Mass	281.198
Exact Mass	281.198
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8825
Human Intestinal Absorption	HIA+	0.9221
Caco-2 Permeability	Caco2-	0.5102
P-glycoprotein Substrate	Substrate	0.6506
P-glycoprotein Inhibitor	Non-inhibitor	0.9435
P-glycoprotein Inhibitor	Non-inhibitor	0.9560
Renal Organic Cation Transporter	Non-inhibitor	0.6803
Distribution
Subcellular localization	Lysosome	0.7823
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8931
CYP450 2D6 Substrate	Non-substrate	0.7534
CYP450 3A4 Substrate	Non-substrate	0.7558
CYP450 1A2 Inhibitor	Non-inhibitor	0.7178
CYP450 2C9 Inhibitor	Non-inhibitor	0.8515
CYP450 2D6 Inhibitor	Non-inhibitor	0.8411
CYP450 2C19 Inhibitor	Non-inhibitor	0.7634
CYP450 3A4 Inhibitor	Non-inhibitor	0.8919
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9404
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5080
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7601
AMES Toxicity	AMES toxic	0.9093
Carcinogens	Non-carcinogens	0.6451
Fish Toxicity	Low FHMT	0.9451
Tetrahymena Pyriformis Toxicity	Low TPT	0.6924
Honey Bee Toxicity	Low HBT	0.6304
Biodegradation	Not ready biodegradable	0.9346
Acute Oral Toxicity	III	0.6363
Carcinogenicity (Three-class)	Non-required	0.4951

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1603	LogS
Caco-2 Permeability	0.9789	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5333	LD50, mol/kg
Fish Toxicity	2.5181	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3143	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	Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives Dialkylamines Alkyl chlorides Organochlorides Dialkyl ethers
Molecular Framework	Not available
Substituents	Dialkyl ether - Secondary aliphatic amine - Oxirane - Ether - Secondary amine - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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).