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Identification
NameBicine
Accession NumberDB03709  (EXPT00641)
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: 163.1717
Monoisotopic: 163.084457909
Chemical FormulaC6H13NO4
InChI KeyFSVCELGFZIQNCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
IUPAC Name
2-[bis(2-hydroxyethyl)amino]acetic acid
SMILES
OCCN(CCO)CC(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Alkanolamine
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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+0.5497
Blood Brain Barrier-0.6707
Caco-2 permeable-0.5785
P-glycoprotein substrateNon-substrate0.5636
P-glycoprotein inhibitor INon-inhibitor0.9519
P-glycoprotein inhibitor IINon-inhibitor0.9114
Renal organic cation transporterNon-inhibitor0.7777
CYP450 2C9 substrateNon-substrate0.8272
CYP450 2D6 substrateNon-substrate0.8352
CYP450 3A4 substrateNon-substrate0.7483
CYP450 1A2 substrateNon-inhibitor0.884
CYP450 2C9 substrateNon-inhibitor0.9328
CYP450 2D6 substrateNon-inhibitor0.9384
CYP450 2C19 substrateNon-inhibitor0.9445
CYP450 3A4 substrateNon-inhibitor0.9316
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9702
Ames testNon AMES toxic0.9109
CarcinogenicityNon-carcinogens0.803
BiodegradationReady biodegradable0.6536
Rat acute toxicity1.7569 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7521
hERG inhibition (predictor II)Non-inhibitor0.9028
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility182.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.4ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)7.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.66 m3·mol-1ChemAxon
Polarizability16.3 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. Plasminogen

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Plasminogen P00747 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

2. Membrane-bound lytic murein transglycosylase B

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Membrane-bound lytic murein transglycosylase B P41052 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

3. UDP-galactopyranose mutase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
UDP-galactopyranose mutase O06934 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22