Identification

Name
Bicine
Accession Number
DB03709  (EXPT00641)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-7342 / NSC-7512
Categories
UNII
1J484QFI1O
CAS number
Not Available
Weight
Average: 163.1717
Monoisotopic: 163.084457909
Chemical Formula
C6H13NO4
InChI Key
FSVCELGFZIQNCK-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUDP-galactopyranose mutaseNot AvailableMycobacterium tuberculosis
UPlasminogenNot AvailableHuman
UMembrane-bound lytic murein transglycosylase BNot AvailableEscherichia coli (strain K12)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0011727
PubChem Compound
8761
PubChem Substance
46505980
ChemSpider
8431
ChEBI
39066
HET
BCN
Wikipedia
Bicine
PDB Entries
1ki0 / 1kmi / 1ltm / 1qdr / 1qus / 1v0j / 2a81 / 2jc5 / 2ov5 / 2r4j
show 67 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.9328
CYP450 2D6 inhibitorNon-inhibitor0.9384
CYP450 2C19 inhibitorNon-inhibitor0.9445
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-004i-0590000000-0b4a6e303ad0b7aa8811
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fb9-0950000000-13cea6f57c5544417311
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Trialkylamines / Amino acids / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid / 1,2-aminoalcohol / Amino acid / Tertiary aliphatic amine / Tertiary amine / Alkanolamine / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
bicine (CHEBI:40957)

Targets

Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the interconversion through a 2-keto intermediate of uridine diphosphogalactopyranose (UDP-GalP) into uridine diphosphogalactofuranose (UDP-GalF) which is a key building block for cell wall construction in Mycobacterium tuberculosis.
Specific Function
Udp-galactopyranose mutase activity
Gene Name
glf
Uniprot ID
P9WIQ1
Uniprot Name
UDP-galactopyranose mutase
Molecular Weight
45814.07 Da
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Plasmin dissolves the fibrin of blood clots and acts as a proteolytic factor in a variety of other processes including embryonic development, tissue remodeling, tumor invasion, and inflammation. In...
Gene Name
PLG
Uniprot ID
P00747
Uniprot Name
Plasminogen
Molecular Weight
90568.415 Da
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:17139284]
  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:17016423]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Lytic transglycosylase activity
Specific Function
Murein-degrading enzyme. Catalyzes the cleavage of the glycosidic bonds between N-acetylmuramic acid and N-acetylglucosamine residues in peptidoglycan. May play a role in recycling of muropeptides ...
Gene Name
mltB
Uniprot ID
P41052
Uniprot Name
Membrane-bound lytic murein transglycosylase B
Molecular Weight
40255.55 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:41