NAV

N-hexanoyl-L-homoserine

Identification

Generic Name
N-hexanoyl-L-homoserine
DrugBank Accession Number
DB07532
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 217.2622
Monoisotopic: 217.131408101
Chemical Formula
C10H19NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-L-alpha-amino acids
Alternative Parents
Acyl L-homoserines / Short-chain hydroxy acids and derivatives / N-acyl amines / Fatty acids and conjugates / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Acyl-homoserine / Acyl-l-homoserine / Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl / Fatty amide
show 13 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
BJLILZXVIKTHKQ-QMMMGPOBSA-N
InChI
InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-hexanamido-4-hydroxybutanoic acid
SMILES
[H][C@@](CCO)(NC(=O)CCCCC)C(O)=O

References

General References
Not Available
PubChem Compound
24860535
PubChem Substance
99444003
ChemSpider
24778570
PDBe Ligand
C6L
PDB Entries
3dha / 3dhb / 4g8c / 4zo3

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 Solubility11.2 mg/mLALOGPS
logP0.51ALOGPS
logP0.29Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.14Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.63 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity54.78 m3·mol-1Chemaxon
Polarizability23.71 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7007
Blood Brain Barrier+0.6929
Caco-2 permeable-0.6901
P-glycoprotein substrateNon-substrate0.556
P-glycoprotein inhibitor INon-inhibitor0.9029
P-glycoprotein inhibitor IINon-inhibitor0.9451
Renal organic cation transporterNon-inhibitor0.9575
CYP450 2C9 substrateNon-substrate0.7671
CYP450 2D6 substrateNon-substrate0.807
CYP450 3A4 substrateNon-substrate0.6473
CYP450 1A2 substrateNon-inhibitor0.7794
CYP450 2C9 inhibitorNon-inhibitor0.8654
CYP450 2D6 inhibitorNon-inhibitor0.8607
CYP450 2C19 inhibitorNon-inhibitor0.9197
CYP450 3A4 inhibitorNon-inhibitor0.8748
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.953
Ames testNon AMES toxic0.9082
CarcinogenicityNon-carcinogens0.9361
BiodegradationReady biodegradable0.9636
Rat acute toxicity1.8852 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9842
hERG inhibition (predictor II)Non-inhibitor0.9153
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-MSsplash10-0005-9400000000-85a56f338bf73cdf5756
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-4920000000-e077cb41e6f7e2a9627c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-5920000000-ff37ba343f71cfbdda3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fl0-9300000000-0924d1aa8f2b53343edd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9100000000-17b36d1ebaeadefdc1d8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-4fc3c96c7cf41533aaa2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-2ac1c995e978c6e0efcd
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]-147.69911
predicted
DeepCCS 1.0 (2019)
[M+H]+150.09468
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.52693
predicted
DeepCCS 1.0 (2019)

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52