NAV

(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

Identification

Generic Name
(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
DrugBank Accession Number
DB07416
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 302.4064
Monoisotopic: 302.20932407
Chemical Formula
C16H30O5
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UpH-gated potassium channel KcsANot AvailableStreptomyces lividans
UIg kappa chain C regionNot AvailableHumans
UpH-gated potassium channel KcsANot AvailableStreptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerolipids
Sub Class
Diradylglycerols
Direct Parent
1,2-diacylglycerols
Alternative Parents
Fatty acid esters / Dicarboxylic acids and derivatives / Carboxylic acid esters / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-acyl-sn-glycerol / Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JCEXPOMAGTUEEX-AWEZNQCLSA-N
InChI
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
IUPAC Name
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
SMILES
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC

References

General References
Not Available
PubChem Compound
448271
PubChem Substance
99443887
ChemSpider
395124
ZINC
ZINC000053683038
PDBe Ligand
B3H
PDB Entries
2h8p / 2hfe / 2hg5

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 Solubility0.0721 mg/mLALOGPS
logP3.32ALOGPS
logP3.56Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.58Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.83 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity80.28 m3·mol-1Chemaxon
Polarizability35.26 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9478
Blood Brain Barrier+0.9382
Caco-2 permeable+0.5358
P-glycoprotein substrateNon-substrate0.5667
P-glycoprotein inhibitor INon-inhibitor0.7283
P-glycoprotein inhibitor IINon-inhibitor0.546
Renal organic cation transporterNon-inhibitor0.8785
CYP450 2C9 substrateNon-substrate0.8952
CYP450 2D6 substrateNon-substrate0.8667
CYP450 3A4 substrateNon-substrate0.6481
CYP450 1A2 substrateNon-inhibitor0.8429
CYP450 2C9 inhibitorNon-inhibitor0.8795
CYP450 2D6 inhibitorNon-inhibitor0.9212
CYP450 2C19 inhibitorNon-inhibitor0.8707
CYP450 3A4 inhibitorNon-inhibitor0.7665
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9434
Ames testNon AMES toxic0.8271
CarcinogenicityNon-carcinogens0.6637
BiodegradationReady biodegradable0.9443
Rat acute toxicity1.5242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9593
hERG inhibition (predictor II)Non-inhibitor0.7739
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-MSsplash10-022c-9640000000-298bff5383708466dd52
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ds-4961000000-98333344a94b2ae775e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9120000000-916b24fa9df53fff8ef0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9310000000-f90882610a787edeb7d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-009m-9610000000-1f8673160588bf94836c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-5900000000-17c2d9ffadaeffb6797c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-9210000000-c37f569aadea64c1c1ab
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]-171.79572
predicted
DeepCCS 1.0 (2019)
[M+H]+174.15372
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.6309
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. pH-gated potassium channel KcsA
Kind
Protein
Organism
Streptomyces lividans
Pharmacological action
Unknown
General Function
Voltage-gated potassium channel activity
Specific Function
Acts as a pH-gated potassium ion channel; changing the cytosolic pH from 7 to 4 opens the channel, although it is not clear if this is the physiological stimulus for channel opening. Monovalent cat...
Gene Name
kcsA
Uniprot ID
P0A334
Uniprot Name
pH-gated potassium channel KcsA
Molecular Weight
17693.465 Da
References
  1. 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]
Details2. Ig kappa chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
Molecular Weight
11608.765 Da
References
  1. 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]
Details3. pH-gated potassium channel KcsA
Kind
Protein
Organism
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
Pharmacological action
Unknown
General Function
Acts as a pH-gated potassium ion channel; changing the cytosolic pH from 7 to 4 opens the channel.
Specific Function
Voltage-gated potassium channel activity
Gene Name
kcsA
Uniprot ID
P0A333
Uniprot Name
pH-gated potassium channel KcsA
Molecular Weight
17693.465 Da
References
  1. 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 September 15, 2010 21:21 / Updated at June 12, 2020 16:52