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Identification
Name2-Amino-Pentanoic Acid
Accession NumberDB03519  (EXPT00144)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 117.1463
Monoisotopic: 117.078978601
Chemical FormulaC5H11NO2
InChI KeyInChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N
InChI
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
IUPAC Name
(2S)-2-aminopentanoic acid
SMILES
CCC[C@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Enolates; Polyamines; Carboxylic Acids; Monoalkylamines
Substituentscarboxylic acid; enolate; polyamine; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 + 0.9738
Blood Brain Barrier + 0.7592
Caco-2 permeable - 0.7505
P-glycoprotein substrate Non-substrate 0.6285
P-glycoprotein inhibitor I Non-inhibitor 0.9798
P-glycoprotein inhibitor II Non-inhibitor 0.9791
Renal organic cation transporter Non-inhibitor 0.9474
CYP450 2C9 substrate Non-substrate 0.811
CYP450 2D6 substrate Non-substrate 0.7746
CYP450 3A4 substrate Non-substrate 0.7674
CYP450 1A2 substrate Non-inhibitor 0.7331
CYP450 2C9 substrate Non-inhibitor 0.9117
CYP450 2D6 substrate Non-inhibitor 0.9133
CYP450 2C19 substrate Non-inhibitor 0.9292
CYP450 3A4 substrate Non-inhibitor 0.9358
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9725
Ames test Non AMES toxic 0.8226
Carcinogenicity Non-carcinogens 0.7857
Biodegradation Ready biodegradable 0.8512
Rat acute toxicity 1.3066 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9772
hERG inhibition (predictor II) Non-inhibitor 0.9711
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.12e+02 g/lALOGPS
logP-2ALOGPS
logP-1.9ChemAxon
logS0.26ALOGPS
pKa (strongest acidic)2.71ChemAxon
pKa (strongest basic)9.53ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count3ChemAxon
refractivity29.62ChemAxon
polarizability12.51ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound65098
PubChem Substance46505945
HET2PI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Ornithine carbamoyltransferase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ornithine carbamoyltransferase, mitochondrial P00480 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21