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Identification
Name2,6-Diamino-Hexanoic Acid Amide
Accession NumberDB03988  (EXPT02078)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Fatty acyl
  • Fatty amide
  • Quaternary ammonium salt
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.545
Blood Brain Barrier+0.9698
Caco-2 permeable-0.7061
P-glycoprotein substrateNon-substrate0.5086
P-glycoprotein inhibitor INon-inhibitor0.9579
P-glycoprotein inhibitor IINon-inhibitor0.966
Renal organic cation transporterNon-inhibitor0.8859
CYP450 2C9 substrateNon-substrate0.8838
CYP450 2D6 substrateNon-substrate0.7078
CYP450 3A4 substrateNon-substrate0.7571
CYP450 1A2 substrateNon-inhibitor0.8711
CYP450 2C9 substrateNon-inhibitor0.9435
CYP450 2D6 substrateNon-inhibitor0.9487
CYP450 2C19 substrateNon-inhibitor0.9189
CYP450 3A4 substrateNon-inhibitor0.9326
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9363
Ames testAMES toxic0.6153
CarcinogenicityNon-carcinogens0.797
BiodegradationReady biodegradable0.6476
Rat acute toxicity1.9876 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9752
hERG inhibition (predictor II)Non-inhibitor0.9342
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.4 mg/mLALOGPS
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 Area96.75 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.92 m3·mol-1ChemAxon
Polarizability16.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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