F-Loop of Vitamin B12

Identification

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Name
F-Loop of Vitamin B12
Accession Number
DB02576  (EXPT01471)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
UE40BY1BZW
CAS number
78-96-6
Weight
Average: 76.1176
Monoisotopic: 76.076238947
Chemical Formula
C3H10NO
InChI Key
HXKKHQJGJAFBHI-VKHMYHEASA-O
InChI
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1
IUPAC Name
(2S)-2-hydroxypropan-1-aminium
SMILES
C[C@H](O)C[NH3+]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethylaspartate mutase S chainNot AvailableClostridium tetanomorphum
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
PubChem Compound
7311735
PubChem Substance
46506822
ChemSpider
5641721
HET
FOP

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
PropertyValueSource
melting point (°C)24-26 °CPhysProp
boiling point (°C)160 °CPhysProp
water solubility1E+006 mg/LK-O CHEM ENCYCL 4th ed 2:3 (1992)
logP-0.96HANSCH,C ET AL. (1995)
pKa9.94 (at 10 °C)PERRIN,DD (1972)
Predicted Properties
PropertyValueSource
Water Solubility99.9 mg/mLALOGPS
logP-2.7ALOGPS
logP-0.9ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area47.87 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.92 m3·mol-1ChemAxon
Polarizability8.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7833
Blood Brain Barrier+0.6825
Caco-2 permeable-0.5986
P-glycoprotein substrateNon-substrate0.6691
P-glycoprotein inhibitor INon-inhibitor0.9597
P-glycoprotein inhibitor IINon-inhibitor0.8707
Renal organic cation transporterNon-inhibitor0.9246
CYP450 2C9 substrateNon-substrate0.8146
CYP450 2D6 substrateNon-substrate0.7812
CYP450 3A4 substrateNon-substrate0.7755
CYP450 1A2 substrateNon-inhibitor0.8993
CYP450 2C9 inhibitorNon-inhibitor0.9392
CYP450 2D6 inhibitorNon-inhibitor0.8657
CYP450 2C19 inhibitorNon-inhibitor0.9277
CYP450 3A4 inhibitorNon-inhibitor0.965
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9415
Ames testAMES toxic0.5863
CarcinogenicityNon-carcinogens0.555
BiodegradationReady biodegradable0.9452
Rat acute toxicity1.8894 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7738
hERG inhibition (predictor II)Non-inhibitor0.8804
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
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 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Secondary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
Substituents
Secondary alcohol / 1,2-aminoalcohol / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organooxygen compound / Primary aliphatic amine / Alcohol / Organic cation
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Clostridium tetanomorphum
Pharmacological action
Unknown
General Function
Methylaspartate mutase activity
Specific Function
Catalyzes the carbon skeleton rearrangement of L-glutamate to L-threo-3-methylaspartate ((2S,3S)-3-methylaspartate).
Gene Name
glmS
Uniprot ID
Q05488
Uniprot Name
Glutamate mutase sigma subunit
Molecular Weight
14747.8 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 August 02, 2019 07:06