(+)-threo-2-Amino-3,4-dihydroxybutanoic acid



Compound IDCDAMM00250
Common name(+)-threo-2-Amino-3,4-dihydroxybutanoic acid
IUPAC name2-amino-3,4-dihydroxybutanoic acid
Molecular formulaC4H9NO4

Experimental data

Retention time7.035
Adduct[M+H]+
Actual mz136.062
Theoretical mz136.06
Error12.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.18

Identifiers and class information

Inchi keyPHIQHXFUZVPYII-ZCFIWIBFSA-N
SmilesC(C(C(C(=O)O)N)O)O
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)135.119
Computed dipole moment(dipole)3.256
Total solvent accessible surface area (SASA)311.525
Hydrophobic component of SASA (FOSA)73.326
Hydrophilic component of SASA (FISA)238.199
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)469.328
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)5.4
Free energy of solvation of dipole (dip^2/V)0.0225826
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0346682
Globularity descriptor (glob)0.937541
Predicted polarizability in cubic angstroms (QPpolrz)8.776
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.31
Predicted octanol/gas partition coefficient (QPlogPoct)11.549
Predicted water/gas partition coefficient (QPlogPw)11.943
Predicted octanol/water partition coefficient (QPlogPo/w)-3.468
Predicted aqueous solubility (QPlogS)0.38
Conformation-independent predicted aqueous solubility (CIQPlogS)0.473
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.461
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3.448
Predicted brain/blood partition coefficient (QPlogBB)-1.206
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.517
Predicted skin permeability, log Kp (QPlogKp)-7.396
PM3 calculated ionization potential (IP(ev))10.445
PM3 calculated electron affinity (EA(eV))-0.815
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-1.115
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)16.258
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)116.335
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
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
Q07075ENPEPAminopeptidase AT31956SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA

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
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD

Copyright © 2025