NAV

Vitamin B6 Complexed with 2-Amino-Hexanoic Acid

Identification

Generic Name
Vitamin B6 Complexed with 2-Amino-Hexanoic Acid
DrugBank Accession Number
DB02981
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 362.3154
Monoisotopic: 362.124287612
Chemical Formula
C14H23N2O7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAspartate aminotransferaseNot 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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridoxamine 5'-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5'-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridoxamines
Direct Parent
Pyridoxamine 5'-phosphates
Alternative Parents
L-alpha-amino acids / Medium-chain fatty acids / Aralkylamines / Hydroxy fatty acids / Hydroxypyridines / Methylpyridines / Monoalkyl phosphates / Heteroaromatic compounds / Amino acids / Azacyclic compounds
show 7 more
Substituents
Alkyl phosphate / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NHVFCSUYJRWFNW-LBPRGKRZSA-N
InChI
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
IUPAC Name
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid
SMILES
[H][C@@](CCCC)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

References

General References
Not Available
PubChem Compound
444862
PubChem Substance
46508563
ChemSpider
392666
ZINC
ZINC000002047161
PDBe Ligand
PY6
PDB Entries
1cq8 / 5m3z

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.687 mg/mLALOGPS
logP-0.29ALOGPS
logP-2.7Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.19Chemaxon
pKa (Strongest Basic)9.79Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area149.21 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity85.71 m3·mol-1Chemaxon
Polarizability34.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9368
Blood Brain Barrier-0.944
Caco-2 permeable-0.6573
P-glycoprotein substrateSubstrate0.8123
P-glycoprotein inhibitor INon-inhibitor0.8807
P-glycoprotein inhibitor IINon-inhibitor0.9691
Renal organic cation transporterNon-inhibitor0.9007
CYP450 2C9 substrateNon-substrate0.7624
CYP450 2D6 substrateNon-substrate0.7669
CYP450 3A4 substrateNon-substrate0.5808
CYP450 1A2 substrateNon-inhibitor0.75
CYP450 2C9 inhibitorNon-inhibitor0.8051
CYP450 2D6 inhibitorNon-inhibitor0.8359
CYP450 2C19 inhibitorNon-inhibitor0.708
CYP450 3A4 inhibitorNon-inhibitor0.7595
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9383
Ames testNon AMES toxic0.693
CarcinogenicityNon-carcinogens0.8889
BiodegradationNot ready biodegradable0.881
Rat acute toxicity2.5774 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.741
hERG inhibition (predictor II)Non-inhibitor0.5174
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-MSsplash10-0005-9033000000-d85a34bd496ee7e2cc7a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-0019000000-b8644c9e5e4ca99c27b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9006000000-ab76b4be124622065855
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-3293000000-7f16a252b83c51f9e0ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-adca9be744d22eeb12c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-96c9b5a61868c9478430
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7a-1920000000-c542c1fbca0a34c5bd0e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.95581
predicted
DeepCCS 1.0 (2019)
[M+H]+178.31381
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.71863
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aspartate aminotransferase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
aspC
Uniprot ID
P00509
Uniprot Name
Aspartate aminotransferase
Molecular Weight
43572.965 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52