NAV

3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

Identification

Generic Name
3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium
DrugBank Accession Number
DB03832
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 288.403
Monoisotopic: 288.217483453
Chemical Formula
C15H30NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeroxisomal carnitine O-octanoyltransferaseNot AvailableHumans
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
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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 acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Acyl carnitines
Alternative Parents
Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Carboxylic acid esters / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Amines
show 1 more
Substituents
Acyl-carnitine / Aliphatic acyclic compound / Amine / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic cation
show 9 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CXTATJFJDMJMIY-CYBMUJFWSA-O
InChI
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
IUPAC Name
[(2R)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium
SMILES
[H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)CCCCCCC

References

General References
Not Available
PubChem Compound
449186
PubChem Substance
46507542
ChemSpider
395787
ChEMBL
CHEMBL1234930
ZINC
ZINC000002572325
PDBe Ligand
OCB
PDB Entries
1xl8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00634 mg/mLALOGPS
logP-0.65ALOGPS
logP-1.5Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.22Chemaxon
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity89.43 m3·mol-1Chemaxon
Polarizability33.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9917
Blood Brain Barrier+0.8672
Caco-2 permeable+0.543
P-glycoprotein substrateSubstrate0.6184
P-glycoprotein inhibitor INon-inhibitor0.8782
P-glycoprotein inhibitor IIInhibitor0.5083
Renal organic cation transporterNon-inhibitor0.8897
CYP450 2C9 substrateNon-substrate0.8449
CYP450 2D6 substrateNon-substrate0.8276
CYP450 3A4 substrateSubstrate0.5337
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9735
Ames testNon AMES toxic0.8592
CarcinogenicityNon-carcinogens0.558
BiodegradationReady biodegradable0.9184
Rat acute toxicity2.4489 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9285
hERG inhibition (predictor II)Non-inhibitor0.7576
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0596-9310000000-05360ceb8bb9e73b124f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.75145
predicted
DeepCCS 1.0 (2019)
[M+H]+165.12909
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.85771
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peroxisomal carnitine O-octanoyltransferase
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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 June 12, 2020 16:52