L-Valine



Compound IDCDAMM00010
Common nameL-Valine
IUPAC name(2S)-2-amino-3-methylbutanoic acid
Molecular formulaC5H11NO2

Experimental data

Retention time7.25
Adduct[M+H]+
Actual mz118.087
Theoretical mz118.086
Error3.81
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.0663

Identifiers and class information

Inchi keyKZSNJWFQEVHDMF-SGAVLPGINA-N
SmilesCC(C)C(C(=O)O)N
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)5
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)0
Number of rotatable bonds (#rotor)3
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)117.147
Computed dipole moment(dipole)6.871
Total solvent accessible surface area (SASA)311.427
Hydrophobic component of SASA (FOSA)174.465
Hydrophilic component of SASA (FISA)136.962
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)478.353
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0986949
Index of cohesive interaction in solids (ACxDN^.5/SA)0.016685
Globularity descriptor (glob)0.949819
Predicted polarizability in cubic angstroms (QPpolrz)11.063
Predicted hexadecane/gas partition coefficient (QPlogPC16)4.613
Predicted octanol/gas partition coefficient (QPlogPoct)10.261
Predicted water/gas partition coefficient (QPlogPw)8.087
Predicted octanol/water partition coefficient (QPlogPo/w)-1.736
Predicted aqueous solubility (QPlogS)-0.357
Conformation-independent predicted aqueous solubility (CIQPlogS)0.409
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.263
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)31.448
Predicted brain/blood partition coefficient (QPlogBB)-0.231
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)16.548
Predicted skin permeability, log Kp (QPlogKp)-5.818
PM3 calculated ionization potential (IP(ev))10.301
PM3 calculated electron affinity (EA(eV))-1.052
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.915
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)43.585
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)71.415
Number of nitrogen and oxygen atoms (#NandO)3
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
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
Q07075ENPEPAminopeptidase AT31956SEA
P43003SLC1A3Excitatory amino acid transporter 1T86582SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11

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