N-Methyl-Pyridoxal-5'-Phosphate
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Identification
- Generic Name
- N-Methyl-Pyridoxal-5'-Phosphate
- DrugBank Accession Number
- DB01639
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 262.1764
Monoisotopic: 262.048048665 - Chemical Formula
- C9H13NO6P
- 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
- N-methylpyridinium compounds / Monoalkyl phosphates / 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 13 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
- CBNMAKRKGWDQHB-UHFFFAOYSA-O
- InChI
- InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1
- IUPAC Name
- 4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium
- SMILES
- CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5168640
- PubChem Substance
- 46507208
- ChemSpider
- 4341218
- ZINC
- ZINC000012500943
- PDBe Ligand
- MPL
- PDB Entries
- 1asd
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 0.499 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.4 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 1.58 Chemaxon pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 107.94 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 61.15 m3·mol-1 Chemaxon Polarizability 23.35 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 - 0.99 Blood Brain Barrier + 0.783 Caco-2 permeable - 0.5986 P-glycoprotein substrate Non-substrate 0.648 P-glycoprotein inhibitor I Non-inhibitor 0.9228 P-glycoprotein inhibitor II Non-inhibitor 0.826 Renal organic cation transporter Non-inhibitor 0.8576 CYP450 2C9 substrate Non-substrate 0.7409 CYP450 2D6 substrate Non-substrate 0.8071 CYP450 3A4 substrate Non-substrate 0.5171 CYP450 1A2 substrate Non-inhibitor 0.8306 CYP450 2C9 inhibitor Non-inhibitor 0.8723 CYP450 2D6 inhibitor Non-inhibitor 0.8587 CYP450 2C19 inhibitor Non-inhibitor 0.8116 CYP450 3A4 inhibitor Non-inhibitor 0.9651 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9552 Ames test Non AMES toxic 0.6308 Carcinogenicity Non-carcinogens 0.9035 Biodegradation Ready biodegradable 0.7839 Rat acute toxicity 2.6791 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8476 hERG inhibition (predictor II) Non-inhibitor 0.7501
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9320000000-8900fde7d94ec0e7138b 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]- 143.87141 predictedDeepCCS 1.0 (2019) [M+H]+ 146.2294 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.66841 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 16:51