L-histidinol phosphate
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Identification
- Generic Name
- L-histidinol phosphate
- DrugBank Accession Number
- DB03997
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 221.1509
Monoisotopic: 221.056542399 - Chemical Formula
- C6H12N3O4P
- Synonyms
- phosphoric acid mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]ester
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistidinol-phosphate aminotransferase Not Available Escherichia coli (strain K12) UHistidinol-phosphate aminotransferase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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 phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Phosphoethanolamines
- Alternative Parents
- Monoalkyl phosphates / Aralkylamines / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alkyl phosphate / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Monoalkyl phosphate
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- phosphoethanolamine (CHEBI:16996)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 25679-93-0
- InChI Key
- CWNDERHTHMWBSI-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1
- IUPAC Name
- [(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
- SMILES
- N[C@H](COP(O)(O)=O)CC1=CNC=N1
References
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 28.3 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.9 Chemaxon logS -0.89 ALOGPS pKa (Strongest Acidic) 1.59 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 121.46 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 48.5 m3·mol-1 Chemaxon Polarizability 19.41 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 - 0.6072 Blood Brain Barrier + 0.8091 Caco-2 permeable - 0.6509 P-glycoprotein substrate Non-substrate 0.5926 P-glycoprotein inhibitor I Non-inhibitor 0.9703 P-glycoprotein inhibitor II Non-inhibitor 0.9876 Renal organic cation transporter Non-inhibitor 0.8464 CYP450 2C9 substrate Non-substrate 0.8259 CYP450 2D6 substrate Non-substrate 0.8075 CYP450 3A4 substrate Non-substrate 0.7423 CYP450 1A2 substrate Non-inhibitor 0.8722 CYP450 2C9 inhibitor Non-inhibitor 0.8983 CYP450 2D6 inhibitor Non-inhibitor 0.9043 CYP450 2C19 inhibitor Non-inhibitor 0.888 CYP450 3A4 inhibitor Non-inhibitor 0.8719 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9775 Ames test Non AMES toxic 0.5937 Carcinogenicity Non-carcinogens 0.8833 Biodegradation Not ready biodegradable 0.9068 Rat acute toxicity 2.2591 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.971 hERG inhibition (predictor II) Non-inhibitor 0.9262
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-9400000000-333e612fa190153df384 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-1fde5d9737b3a0f48bc9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1090000000-9d0ddc39592012e26dff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-1910000000-04aed672bdec29c8aced Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ba-9060000000-afec8017edff40666b4a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-8900000000-9397d5a7a3686d3a2211 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-3363eda8f38ea0d68230 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]- 135.60092 predictedDeepCCS 1.0 (2019) [M+H]+ 137.99648 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.78198 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHistidinol-phosphate aminotransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- hisC
- Uniprot ID
- P06986
- Uniprot Name
- Histidinol-phosphate aminotransferase
- Molecular Weight
- 39359.715 Da
References
2. DetailsHistidinol-phosphate aminotransferase
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- hisC
- Uniprot ID
- Q9X0D0
- Uniprot Name
- Histidinol-phosphate aminotransferase
- Molecular Weight
- 39297.6 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52