4-methyl-2-(trimethylazaniumyl)pentanoate



Compound IDCDAMM00236
Common name4-methyl-2-(trimethylazaniumyl)pentanoate
IUPAC name4-methyl-2-(trimethylazaniumyl)pentanoate
Molecular formulaC9H19NO2

Experimental data

Retention time14.39
Adduct[M+H]+
Actual mz174.148
Theoretical mz174.149
Error4.3
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1779

Identifiers and class information

Inchi keyUORJWXGLCCGWSP-SVGMAFHSNA-N
SmilesCC(C)CC(C(=O)[O-])[N+](C)(C)C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

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

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P41594GRM5Metabotropic glutamate receptor 5T99347SwissTargetPrediction
O00222GRM8Metabotropic glutamate receptor 8T77548SwissTargetPrediction
Q14831GRM7Metabotropic glutamate receptor 7T61243SwissTargetPrediction
P43005SLC1A1Excitatory amino acid transporter 3T31721SwissTargetPrediction
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SwissTargetPrediction
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SwissTargetPrediction
Q14832GRM3Metabotropic glutamate receptor 3T02719SwissTargetPrediction
O15303GRM6Metabotropic glutamate receptor 6T55956SwissTargetPrediction
Q14416GRM2Metabotropic glutamate receptor 2T62820SwissTargetPrediction
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SwissTargetPrediction
P48058GRIA4Glutamate receptor ionotropic, AMPA 4T96235SwissTargetPrediction
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SwissTargetPrediction
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SwissTargetPrediction
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SwissTargetPrediction
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SwissTargetPrediction
Q9H4A4RNPEPAminopeptidase BT57818SEA
Q9Y5Y4PTGDR2G protein-coupled receptor 44T61722SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T99347DI0152Fragile X chromosome[ICD-11: LD55]P41594GRM5
T99347DI0331Parkinsonism[ICD-11: 8A00]P41594GRM5
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T02719DI0370Schizophrenia[ICD-11: 6A20]Q14832GRM3
T62820DI0025Alzheimer disease[ICD-11: 8A20]Q14416GRM2
T62820DI0051Bipolar disorder[ICD-11: 6A60]Q14416GRM2
T62820DI0116Dengue fever[ICD-11: 1D2Z]Q14416GRM2
T62820DI0117Depression[ICD-11: 6A70-6A7Z]Q14416GRM2
T62820DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14416GRM2
T62820DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]Q14416GRM2
T62820DI0308Obesity[ICD-11: 5B80-5B81]Q14416GRM2
T62820DI0354Psychotic disorder[ICD-11: 6A20-6A25]Q14416GRM2
T62820DI0370Schizophrenia[ICD-11: 6A20]Q14416GRM2
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T96235DI0298Neuropathy[ICD-11: 8C0Z]P48058GRIA4
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
T61722DI0102Coronary atherosclerosis[ICD-11: BA52]Q9Y5Y4PTGDR2

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