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Identification
Name2,6-Diamino-Hexanoic Acid Amide
Accession NumberDB03988  (EXPT02078)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 146.2107
Monoisotopic: 146.129337149
Chemical FormulaC6H16N3O
InChI KeyHKXLAGBDJVHRQG-YFKPBYRVSA-O
InChI
InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1
IUPAC Name
(5S)-5-amino-5-carbamoylpentan-1-aminium
SMILES
N[C@@H](CCCC[NH3+])C(N)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acid Amides
Alternative parentsN-acyl Amines; Primary Carboxylic Acid Amides; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentscarboxamide group; primary carboxylic acid amide; polyamine; enolate; carboxylic acid; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.545
Blood Brain Barrier + 0.9698
Caco-2 permeable - 0.7061
P-glycoprotein substrate Non-substrate 0.5086
P-glycoprotein inhibitor I Non-inhibitor 0.9579
P-glycoprotein inhibitor II Non-inhibitor 0.966
Renal organic cation transporter Non-inhibitor 0.8859
CYP450 2C9 substrate Non-substrate 0.8838
CYP450 2D6 substrate Non-substrate 0.7078
CYP450 3A4 substrate Non-substrate 0.7571
CYP450 1A2 substrate Non-inhibitor 0.8711
CYP450 2C9 substrate Non-inhibitor 0.9435
CYP450 2D6 substrate Non-inhibitor 0.9487
CYP450 2C19 substrate Non-inhibitor 0.9189
CYP450 3A4 substrate Non-inhibitor 0.9326
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9363
Ames test AMES toxic 0.6153
Carcinogenicity Non-carcinogens 0.797
Biodegradation Ready biodegradable 0.6476
Rat acute toxicity 1.9876 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9752
hERG inhibition (predictor II) Non-inhibitor 0.9342
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.04e+01 g/lALOGPS
logP-2.6ALOGPS
logP-1.5ChemAxon
logS-1.2ALOGPS
pKa (strongest acidic)16.63ChemAxon
pKa (strongest basic)10.21ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count3ChemAxon
polar surface area96.75ChemAxon
rotatable bond count5ChemAxon
refractivity50.92ChemAxon
polarizability16.72ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754068
PubChem Substance46506171
HETLYN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Pituitary adenylate cyclase-activating polypeptide

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pituitary adenylate cyclase-activating polypeptide P18509 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23