N6-Acetyl-L-lysine



Compound IDCDAMM01022
Common nameN6-Acetyl-L-lysine
IUPAC name6-acetamido-2-aminohexanoic acid
Molecular formulaC8H16N2O3

Experimental data

Retention time19.69
Adduct[M+H]+
Actual mz189.125
Theoretical mz189.123
Error9.64
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.969

Identifiers and class information

Inchi keyDTERQYGMUDWYAZ-JLDDOWRYNA-N
SmilesO=C(NCCCCC(N)C(=O)O)C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)188.226
Computed dipole moment(dipole)11.498
Total solvent accessible surface area (SASA)451.843
Hydrophobic component of SASA (FOSA)242.48
Hydrophilic component of SASA (FISA)209.362
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)717.852
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.184175
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0243448
Globularity descriptor (glob)0.858093
Predicted polarizability in cubic angstroms (QPpolrz)18.08
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.076
Predicted octanol/gas partition coefficient (QPlogPoct)16.739
Predicted water/gas partition coefficient (QPlogPw)14.435
Predicted octanol/water partition coefficient (QPlogPo/w)-2.78
Predicted aqueous solubility (QPlogS)0.073
Conformation-independent predicted aqueous solubility (CIQPlogS)0.56
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.372
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3.508
Predicted brain/blood partition coefficient (QPlogBB)-1.356
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.997
Predicted skin permeability, log Kp (QPlogKp)-6.769
PM3 calculated ionization potential (IP(ev))9.763
PM3 calculated electron affinity (EA(eV))-1.05
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-1.233
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)20.425
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)33.407
Van der Waals surface area (PSA)113.823
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29475NOS1Nitric-oxide synthase, brainT16117SEA
P35228NOS2Nitric oxide synthase, inducibleT02703SEA
P29474NOS3Nitric-oxide synthase, endothelialT06046SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
Q9NTG7SIRT3NAD-dependent deacetylase sirtuin 3T91959SEA
Q8IXJ6SIRT2NAD-dependent deacetylase sirtuin 2T83904SEA
P08473MMENeprilysinT05409SwissTargetPrediction
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P07101THTyrosine 3-hydroxylaseT62390SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
Q6QHF9PAOXPolyamine oxidaseT88699SEA
O14746TERTTelomerase reverse transcriptaseT86052SEA
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P48039MTNR1AMelatonin receptor 1AT97613SEA
P49286MTNR1BMelatonin receptor 1BT48268SEA
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SEA
Q04760GLO1Glyoxalase IT88285SEA
P61964WDR5WD repeat-containing protein 5T77393SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
P12004PCNAProliferating cell nuclear antigenT21782SEA
Q04756HGFACHepatocyte growth factor activatorT38584SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q15109AGERAdvanced glycosylation end product receptorT07400SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q6V1X1DPP8Dipeptidyl peptidase VIIIT15855SEA
P09958FURHUMAN dibasic-processing enzymeT98945SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA
Q9NXA8SIRT5NAD-dependent deacetylase sirtuin-5T91940SEA
Q9BX92CFBComplement factor BT66011SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
T83904DI0365Retinopathy[ICD-11: 9B71]Q8IXJ6SIRT2
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T62390DI0019Adrenomedullary hyperfunction[ICD-11: 5A75]P07101TH
T62390DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P07101TH
T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
T45287DI0190Hypertension[ICD-11: BA00-BA04]Q9ULA0DNPEP
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T21782DI0308Obesity[ICD-11: 5B80-5B81]P12004PCNA
T07400DI0025Alzheimer disease[ICD-11: 8A20]Q15109AGER
T07400DI0083Chronic kidney disease[ICD-11: GB61]Q15109AGER
T07400DI0115Dementia[ICD-11: 6D80-6D8Z]Q15109AGER
T07400DI0196Hypotension[ICD-11: BA20-BA21]Q15109AGER
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T15855DI0300Neutropenia[ICD-11: 4B00]Q6V1X1DPP8
T98945DI0263Middle East Respiratory Syndrome[ICD-11: 1D64]P09958FUR
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3
T36053DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q6ZQN7SLCO4C1
T36053DI0175Heart failure[ICD-11: BD10-BD1Z]Q6ZQN7SLCO4C1
T66011DI0170Haemolytic anemia[ICD-11: 3A20-3A2Z]Q9BX92CFB

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