Pyridoxal-5'-Phosphate-N-Oxide
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Identification
- Generic Name
- Pyridoxal-5'-Phosphate-N-Oxide
- DrugBank Accession Number
- DB03629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 263.1413
Monoisotopic: 263.019488191 - Chemical Formula
- C8H10NO7P
- 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 pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridine carboxaldehydes
- Direct Parent
- Pyridoxals and derivatives
- Alternative Parents
- Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Aryl-aldehydes / Pyridinium derivatives / Vinylogous acids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Aldehyde / Alkyl phosphate / Aromatic heteromonocyclic compound / Aryl-aldehyde / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Methylpyridine / Monoalkyl phosphate show 12 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
- BBWRYPTUKZTWFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
- IUPAC Name
- 4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate
- SMILES
- CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1[O-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3253681
- PubChem Substance
- 46505971
- ChemSpider
- 2503834
- ZINC
- ZINC000033367564
- PDBe Ligand
- NOP
- PDB Entries
- 1ase
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 2.66 mg/mL ALOGPS logP -0.25 ALOGPS logP -1.4 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.63 Chemaxon pKa (Strongest Basic) 0.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 131 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 58.31 m3·mol-1 Chemaxon Polarizability 21.86 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 - 0.7313 Blood Brain Barrier + 0.8388 Caco-2 permeable - 0.6128 P-glycoprotein substrate Non-substrate 0.6378 P-glycoprotein inhibitor I Non-inhibitor 0.8881 P-glycoprotein inhibitor II Non-inhibitor 0.9144 Renal organic cation transporter Non-inhibitor 0.9011 CYP450 2C9 substrate Non-substrate 0.6202 CYP450 2D6 substrate Non-substrate 0.8093 CYP450 3A4 substrate Non-substrate 0.5523 CYP450 1A2 substrate Non-inhibitor 0.8143 CYP450 2C9 inhibitor Non-inhibitor 0.8282 CYP450 2D6 inhibitor Non-inhibitor 0.871 CYP450 2C19 inhibitor Non-inhibitor 0.8099 CYP450 3A4 inhibitor Non-inhibitor 0.9488 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9495 Ames test Non AMES toxic 0.6105 Carcinogenicity Non-carcinogens 0.8857 Biodegradation Ready biodegradable 0.9522 Rat acute toxicity 2.3251 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8592 hERG inhibition (predictor II) Non-inhibitor 0.8259
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9430000000-147edc0fa2326874528a 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]- 140.9475 predictedDeepCCS 1.0 (2019) [M+H]+ 143.64908 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.12877 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