Pyridoxine phosphate
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Identification
- Generic Name
- Pyridoxine phosphate
- DrugBank Accession Number
- DB02209
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.1577
Monoisotopic: 249.040223633 - Chemical Formula
- C8H12NO6P
- Synonyms
- Pyridoxine 5-phosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AOrnithine decarboxylase inhibitorHumans UPyridoxine 5'-phosphate synthase 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
Pathway Category Vitamin B6 Metabolism Metabolic Hypophosphatasia Disease - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridoxine-5'-phosphates. These are pyridoxines that carry a phosphate group at the 5-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridoxines
- Direct Parent
- Pyridoxine-5'-phosphates
- Alternative Parents
- Monoalkyl phosphates / Methylpyridines / Hydroxypyridines / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Methylpyridine / Monoalkyl phosphate show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- vitamin B6 phosphate (CHEBI:28803)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RG20W8WYLS
- CAS number
- 447-05-2
- InChI Key
- WHOMFKWHIQZTHY-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
- IUPAC Name
- {[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(CO)=C1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001319
- KEGG Compound
- C00627
- PubChem Compound
- 1055
- PubChem Substance
- 46505900
- ChemSpider
- 1026
- ChEBI
- 28803
- ZINC
- ZINC000001532705
- PDBe Ligand
- PXP
- PDB Entries
- 1ho4 / 1szr / 3o6d / 7ubq
Clinical Trials
- Clinical Trials
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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 9.41 mg/mL ALOGPS logP -0.8 ALOGPS logP -3.6 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 5.55 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 120.11 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 54.98 m3·mol-1 Chemaxon Polarizability 21.73 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 - 0.6844 Blood Brain Barrier + 0.7967 Caco-2 permeable - 0.7018 P-glycoprotein substrate Non-substrate 0.5592 P-glycoprotein inhibitor I Non-inhibitor 0.8792 P-glycoprotein inhibitor II Non-inhibitor 0.9619 Renal organic cation transporter Non-inhibitor 0.8607 CYP450 2C9 substrate Non-substrate 0.6672 CYP450 2D6 substrate Non-substrate 0.7836 CYP450 3A4 substrate Non-substrate 0.5766 CYP450 1A2 substrate Non-inhibitor 0.8561 CYP450 2C9 inhibitor Non-inhibitor 0.873 CYP450 2D6 inhibitor Non-inhibitor 0.8105 CYP450 2C19 inhibitor Non-inhibitor 0.7703 CYP450 3A4 inhibitor Non-inhibitor 0.8749 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8244 Ames test Non AMES toxic 0.7483 Carcinogenicity Non-carcinogens 0.8874 Biodegradation Not ready biodegradable 0.6901 Rat acute toxicity 1.8045 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6962 hERG inhibition (predictor II) Non-inhibitor 0.7864
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9530000000-1e967afad92165e82bee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-4290000000-c339ce2b97310fcd6414 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-005a-9020000000-d6ac13e617a206b33355 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0910000000-dbe0760075374b550dc5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-962cd48ee45a1c95e446 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl9-0900000000-ff60a95d7d62778f8d0b 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]- 156.992358 predictedDarkChem Lite v0.1.0 [M-H]- 157.029758 predictedDarkChem Lite v0.1.0 [M-H]- 156.419858 predictedDarkChem Lite v0.1.0 [M-H]- 148.87648 predictedDeepCCS 1.0 (2019) [M+H]+ 156.712558 predictedDarkChem Lite v0.1.0 [M+H]+ 157.217858 predictedDarkChem Lite v0.1.0 [M+H]+ 157.114958 predictedDarkChem Lite v0.1.0 [M+H]+ 151.23448 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.130658 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.027158 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.758458 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.76555 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsOrnithine decarboxylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the first and rate-limiting step of polyamine biosynthesis that converts ornithine into putrescine, which is the precursor for the polyamines, spermidine and spermine. Polyamines are essential for cell proliferation and are implicated in cellular processes, ranging from DNA replication to apoptosis
- Specific Function
- ornithine decarboxylase activity
- Gene Name
- ODC1
- Uniprot ID
- P11926
- Uniprot Name
- Ornithine decarboxylase
- Molecular Weight
- 51147.73 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsPyridoxine 5'-phosphate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the complicated ring closure reaction between the two acyclic compounds 1-deoxy-D-xylulose-5-phosphate (DXP) and 3-amino-2-oxopropyl phosphate (1-amino-acetone-3-phosphate or AAP) to form pyridoxine 5'-phosphate (PNP) and inorganic phosphate.
- Specific Function
- identical protein binding
- Gene Name
- pdxJ
- Uniprot ID
- P0A794
- Uniprot Name
- Pyridoxine 5'-phosphate synthase
- Molecular Weight
- 26384.01 Da
References
Enzymes
1. DetailsPyridoxine-5'-phosphate oxidase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP)
- Specific Function
- FMN binding
- Gene Name
- PNPO
- Uniprot ID
- Q9NVS9
- Uniprot Name
- Pyridoxine-5'-phosphate oxidase
- Molecular Weight
- 29987.79 Da
References
- Zhang L, Zhou D, Guan W, Ren W, Sun W, Shi J, Lin Q, Zhang J, Qiao T, Ye Y, Wu Y, Zhang Y, Zuo X, Connor KL, Xu G: Pyridoxine 5'-phosphate oxidase is a novel therapeutic target and regulated by the TGF-beta signalling pathway in epithelial ovarian cancer. Cell Death Dis. 2017 Dec 13;8(12):3214. doi: 10.1038/s41419-017-0050-3. [Article]
- di Salvo ML, Mastrangelo M, Nogues I, Tolve M, Paiardini A, Carducci C, Mei D, Montomoli M, Tramonti A, Guerrini R, Contestabile R, Leuzzi V: Pyridoxine-5'-phosphate oxidase (Pnpo) deficiency: Clinical and biochemical alterations associated with the C.347g>A (P..Arg116gln) mutation. Mol Genet Metab. 2017 Sep;122(1-2):135-142. doi: 10.1016/j.ymgme.2017.08.003. Epub 2017 Aug 12. [Article]
- Musayev FN, Di Salvo ML, Ko TP, Schirch V, Safo MK: Structure and properties of recombinant human pyridoxine 5'-phosphate oxidase. Protein Sci. 2003 Jul;12(7):1455-63. doi: 10.1110/ps.0356203. [Article]
2. DetailsPyridoxine 5'-phosphate phosphatase
- Kind
- Protein
- Organism
- Ensifer meliloti
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- pdxP
- Uniprot ID
- A7BK78
- Uniprot Name
- Pyridoxine 5'-phosphate phosphatase
- Molecular Weight
- 26426.82 Da
References
- Nagahashi Y, Tazoe M, Hoshino T: Cloning of the pyridoxine 5'-phosphate phosphatase gene (pdxP) and vitamin B6 production in pdxP recombinant Sinorhizobium meliloti. Biosci Biotechnol Biochem. 2008 Feb;72(2):421-7. Epub 2008 Feb 7. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22