epsilon-Polylysine

From www.fda.gov

2D Structure
CID	58592376
IUPAC Name	(2S)-2-amino-N-methylheptanamide
InChI	InChI=1S/C8H18N2O/c1-3-4-5-6-7(9)8(11)10-2/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChI Key	YLBHPLDJISPYOJ-ZETCQYMHSA-N
Canonical SMILES	CCCCCC(C(=O)NC)N
Molecular Formula	C8H18N2O
Wikipedia	Polylysine

From Pubchem

Property Name	Property Value
Molecular Weight	158.245
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	115.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 A A A A A A A A A A A A A A A A A A A H g A Q A A A A C C j B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I G I A A A A Q B I A g A A U A A A A E g A A A A E Y i 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 = =
Topological Polar Surface Area	55.1
Monoisotopic Mass	158.142
Exact Mass	158.142
XLogP3	None
XLogP3-AA	1.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	1
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+	0.9707
Human Intestinal Absorption	HIA+	0.9103
Caco-2 Permeability	Caco2-	0.6888
P-glycoprotein Substrate	Substrate	0.6472
P-glycoprotein Inhibitor	Non-inhibitor	0.8692
P-glycoprotein Inhibitor	Non-inhibitor	0.9649
Renal Organic Cation Transporter	Non-inhibitor	0.9341
Distribution
Subcellular localization	Lysosome	0.5268
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8798
CYP450 2D6 Substrate	Non-substrate	0.7419
CYP450 3A4 Substrate	Non-substrate	0.6556
CYP450 1A2 Inhibitor	Non-inhibitor	0.7030
CYP450 2C9 Inhibitor	Non-inhibitor	0.8910
CYP450 2D6 Inhibitor	Non-inhibitor	0.8685
CYP450 2C19 Inhibitor	Non-inhibitor	0.8769
CYP450 3A4 Inhibitor	Non-inhibitor	0.9397
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8985
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9918
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9254
AMES Toxicity	Non AMES toxic	0.9081
Carcinogens	Non-carcinogens	0.7641
Fish Toxicity	Low FHMT	0.6509
Tetrahymena Pyriformis Toxicity	High TPT	0.5154
Honey Bee Toxicity	Low HBT	0.7496
Biodegradation	Not ready biodegradable	0.8730
Acute Oral Toxicity	III	0.7408
Carcinogenicity (Three-class)	Non-required	0.6703

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8960	LogS
Caco-2 Permeability	0.6474	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4388	LD50, mol/kg
Fish Toxicity	2.2842	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4439	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid amides
Alternative Parents	Secondary carboxylic acid amides Monoalkylamines Hydrocarbon derivatives N-acyl amines Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid amide - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.