Vitamin B6 Complexed with 2-Amino-Hexanoic Acid
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Identification
- Generic Name
- Vitamin B6 Complexed with 2-Amino-Hexanoic Acid
- DrugBank Accession Number
- DB02981
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.3154
Monoisotopic: 362.124287612 - Chemical Formula
- C14H23N2O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate aminotransferase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 444862
- PubChem Substance
- 46508563
- ChemSpider
- 392666
- ZINC
- ZINC000002047161
- PDBe Ligand
- PY6
- PDB Entries
- 1cq8 / 5m3z
Clinical Trials
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
Property Value Source Water Solubility 0.687 mg/mL ALOGPS logP -0.29 ALOGPS logP -2.7 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.19 Chemaxon pKa (Strongest Basic) 9.79 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 149.21 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 85.71 m3·mol-1 Chemaxon Polarizability 34.92 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9368 Blood Brain Barrier - 0.944 Caco-2 permeable - 0.6573 P-glycoprotein substrate Substrate 0.8123 P-glycoprotein inhibitor I Non-inhibitor 0.8807 P-glycoprotein inhibitor II Non-inhibitor 0.9691 Renal organic cation transporter Non-inhibitor 0.9007 CYP450 2C9 substrate Non-substrate 0.7624 CYP450 2D6 substrate Non-substrate 0.7669 CYP450 3A4 substrate Non-substrate 0.5808 CYP450 1A2 substrate Non-inhibitor 0.75 CYP450 2C9 inhibitor Non-inhibitor 0.8051 CYP450 2D6 inhibitor Non-inhibitor 0.8359 CYP450 2C19 inhibitor Non-inhibitor 0.708 CYP450 3A4 inhibitor Non-inhibitor 0.7595 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9383 Ames test Non AMES toxic 0.693 Carcinogenicity Non-carcinogens 0.8889 Biodegradation Not ready biodegradable 0.881 Rat acute toxicity 2.5774 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.741 hERG inhibition (predictor II) Non-inhibitor 0.5174
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-9033000000-d85a34bd496ee7e2cc7a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0292-0019000000-b8644c9e5e4ca99c27b8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9006000000-ab76b4be124622065855 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-3293000000-7f16a252b83c51f9e0ab Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-adca9be744d22eeb12c1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-96c9b5a61868c9478430 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7a-1920000000-c542c1fbca0a34c5bd0e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.95581 predictedDeepCCS 1.0 (2019) [M+H]+ 178.31381 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.71863 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAspartate 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52