(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium
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Identification
- Generic Name
- (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium
- DrugBank Accession Number
- DB02648
- Background
Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.2068
Monoisotopic: 162.113018383 - Chemical Formula
- C7H16NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarnitine O-acetyltransferase Not Available Humans UPeroxisomal carnitine O-octanoyltransferase Not Available Humans - 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 carnitines. These are organic compounds containing the quaternary ammonium compound carnitine.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Quaternary ammonium salts
- Direct Parent
- Carnitines
- Alternative Parents
- Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Fatty acids and conjugates / Tetraalkylammonium salts / Secondary alcohols / 1,2-aminoalcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts show 4 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Amine / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carnitine / Fatty acid show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- carnitinium (CHEBI:39547)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 461-06-3
- InChI Key
- PHIQHXFUZVPYII-ZCFIWIBFSA-O
- InChI
- InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
- IUPAC Name
- [(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium
- SMILES
- C[N+](C)(C)C[C@H](O)CC(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C00487
- PubChem Compound
- 10918
- PubChem Substance
- 46504891
- ChemSpider
- 10456
- ChEBI
- 39547
- ChEMBL
- CHEMBL1229656
- ZINC
- ZINC000003079340
- PDBe Ligand
- 152
- RxList
- RxList Drug Page
- PDB Entries
- 1ndf / 1s5o / 1t7o / 1t7q / 1xl8 / 2h3p / 2h3u / 3hfx / 5n3n / 6eyl … show 2 more
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 6.58 mg/mL ALOGPS logP -2.8 ALOGPS logP -4.9 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 4.2 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 52.65 m3·mol-1 Chemaxon Polarizability 17.2 Å3 Chemaxon Number of Rings 0 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 - 0.9909 Blood Brain Barrier + 0.6481 Caco-2 permeable + 0.5143 P-glycoprotein substrate Non-substrate 0.5395 P-glycoprotein inhibitor I Non-inhibitor 0.9787 P-glycoprotein inhibitor II Non-inhibitor 0.799 Renal organic cation transporter Non-inhibitor 0.9234 CYP450 2C9 substrate Non-substrate 0.8119 CYP450 2D6 substrate Non-substrate 0.8324 CYP450 3A4 substrate Substrate 0.5075 CYP450 1A2 substrate Non-inhibitor 0.9209 CYP450 2C9 inhibitor Non-inhibitor 0.911 CYP450 2D6 inhibitor Non-inhibitor 0.9252 CYP450 2C19 inhibitor Non-inhibitor 0.8985 CYP450 3A4 inhibitor Non-inhibitor 0.9435 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9684 Ames test Non AMES toxic 0.868 Carcinogenicity Non-carcinogens 0.5338 Biodegradation Ready biodegradable 0.8148 Rat acute toxicity 2.1477 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9798 hERG inhibition (predictor II) Non-inhibitor 0.8944
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9200000000-1cf0283942de62b5b5b0 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]- 137.2180043 predictedDarkChem Lite v0.1.0 [M-H]- 137.2696043 predictedDarkChem Lite v0.1.0 [M-H]- 129.30315 predictedDeepCCS 1.0 (2019) [M+H]+ 137.9842043 predictedDarkChem Lite v0.1.0 [M+H]+ 139.2864043 predictedDarkChem Lite v0.1.0 [M+H]+ 132.14682 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.2808043 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.4291043 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.60799 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarnitine O-acetyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Carnitine acetylase is specific for short chain fatty acids. Carnitine acetylase seems to affect the flux through the pyruvate dehydrogenase complex. It may be involved as well in the transport of ...
- Gene Name
- CRAT
- Uniprot ID
- P43155
- Uniprot Name
- Carnitine O-acetyltransferase
- Molecular Weight
- 70857.055 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Beta-oxidation of fatty acids. The highest activity concerns the C6 to C10 chain length substrate. Converts the end product of pristanic acid beta oxidation, 4,8-dimethylnonanoyl-CoA, to its corres...
- Gene Name
- CROT
- Uniprot ID
- Q9UKG9
- Uniprot Name
- Peroxisomal carnitine O-octanoyltransferase
- Molecular Weight
- 70177.935 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]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44