1-(2-aminoethyl piperazine as a crosslinking component

Mainterm	1-(2-aminoethyl piperazine as a crosslinking component
CAS Reg.No.(or other ID)	140-31-8
Regnum

From www.fda.gov

2D Structure
CID	8795
IUPAC Name	2-piperazin-1-ylethanamine
InChI	InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2
InChI Key	IMUDHTPIFIBORV-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCN1)CCN
Molecular Formula	C6H15N3
Wikipedia	N-aminoethylpiperazine

From Pubchem

Property Name	Property Value
Molecular Weight	129.207
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	68.7
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 s A A A A A A A A A A A A A A A A H A A Q A A A A A A D B A A Q A A A P A A A A A A A A A A A A A A A A A A A A A A I A I A A 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	41.3
Monoisotopic Mass	129.127
Exact Mass	129.127
XLogP3	None
XLogP3-AA	-1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.8544
Human Intestinal Absorption	HIA+	0.7793
Caco-2 Permeability	Caco2+	0.5459
P-glycoprotein Substrate	Substrate	0.7181
P-glycoprotein Inhibitor	Non-inhibitor	0.9431
P-glycoprotein Inhibitor	Non-inhibitor	0.9531
Renal Organic Cation Transporter	Inhibitor	0.5651
Distribution
Subcellular localization	Lysosome	0.7478
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9316
CYP450 2D6 Substrate	Substrate	0.6367
CYP450 3A4 Substrate	Non-substrate	0.8469
CYP450 1A2 Inhibitor	Non-inhibitor	0.9582
CYP450 2C9 Inhibitor	Non-inhibitor	0.9679
CYP450 2D6 Inhibitor	Non-inhibitor	0.9783
CYP450 2C19 Inhibitor	Non-inhibitor	0.9689
CYP450 3A4 Inhibitor	Non-inhibitor	0.9878
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9723
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5245
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6248
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.8956
Fish Toxicity	Low FHMT	0.9230
Tetrahymena Pyriformis Toxicity	Low TPT	0.8047
Honey Bee Toxicity	Low HBT	0.7706
Biodegradation	Not ready biodegradable	0.9623
Acute Oral Toxicity	III	0.7785
Carcinogenicity (Three-class)	Non-required	0.6163

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.3115	LogS
Caco-2 Permeability	0.7604	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8184	LD50, mol/kg
Fish Toxicity	3.2154	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1767	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	N-alkylpiperazines
Alternative Parents	Organopnictogen compounds Trialkylamines Monoalkylamines Hydrocarbon derivatives Dialkylamines Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	N-alkylpiperazine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.