NAV

N-hexanoyl-L-homocysteine

Identification

Generic Name
N-hexanoyl-L-homocysteine
DrugBank Accession Number
DB07603
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 233.328
Monoisotopic: 233.108564169
Chemical Formula
C10H19NO3S
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
Thia fatty acids / N-acyl amines / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monocarboxylic acid or derivatives
show 11 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
HAUWXQBEWNVHPD-QMMMGPOBSA-N
InChI
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
IUPAC Name
(2S)-2-hexanamido-4-sulfanylbutanoic acid
SMILES
[H][C@@](CCS)(NC(=O)CCCCC)C(O)=O

References

General References
Not Available
PubChem Compound
24860536
PubChem Substance
99444074
ChemSpider
25057702
ZINC
ZINC000053683103
PDBe Ligand
CYK
PDB Entries
3dhc

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 Solubility1.15 mg/mLALOGPS
logP1.98ALOGPS
logP1.54Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.25Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity60.81 m3·mol-1Chemaxon
Polarizability25.63 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9607
Blood Brain Barrier+0.8929
Caco-2 permeable-0.6161
P-glycoprotein substrateNon-substrate0.562
P-glycoprotein inhibitor INon-inhibitor0.8857
P-glycoprotein inhibitor IINon-inhibitor0.9591
Renal organic cation transporterNon-inhibitor0.9586
CYP450 2C9 substrateNon-substrate0.7677
CYP450 2D6 substrateNon-substrate0.7827
CYP450 3A4 substrateNon-substrate0.6688
CYP450 1A2 substrateNon-inhibitor0.7677
CYP450 2C9 inhibitorNon-inhibitor0.8616
CYP450 2D6 inhibitorNon-inhibitor0.8589
CYP450 2C19 inhibitorNon-inhibitor0.8897
CYP450 3A4 inhibitorNon-inhibitor0.8674
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9343
Ames testNon AMES toxic0.7718
CarcinogenicityNon-carcinogens0.9199
BiodegradationReady biodegradable0.725
Rat acute toxicity1.9169 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9878
hERG inhibition (predictor II)Non-inhibitor0.9097
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-MSsplash10-0007-9400000000-d6a110e2a188f584ff73
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1930000000-689bd5f123a17576caea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-7970000000-c4903a0ae9b6dbcf0fef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9200000000-d199a4ee9e9e1c3c5769
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4900000000-37d926f17c2300d6375e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6da6ec4c8cda3600bb95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9000000000-0c760ba66e1443a3fbd7
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]-151.3075
predicted
DeepCCS 1.0 (2019)
[M+H]+153.69173
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.22359
predicted
DeepCCS 1.0 (2019)

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52