2-Diethylaminoethanol



Compound IDCDAMM00249
Common name2-Diethylaminoethanol
IUPAC name2-(diethylamino)ethanol
Molecular formulaC6H15NO

Experimental data

Retention time5.678
Adduct[M+H]+
Actual mz118.12
Theoretical mz118.123
Error7.95
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.38

Identifiers and class information

Inchi keyPVNIIMVLHYAWGP-UHFFFAOYSA-N
SmilesCCN(CC)CCO
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

Plant source

  • Tribulus terrestris L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    Number of non-conjugated amine groups (#amine)1
    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)5
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)117.191
    Computed dipole moment(dipole)2.152
    Total solvent accessible surface area (SASA)354.522
    Hydrophobic component of SASA (FOSA)308.161
    Hydrophilic component of SASA (FISA)46.361
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)553.937
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)3.7
    Free energy of solvation of dipole (dip^2/V)0.0083638
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0104366
    Globularity descriptor (glob)0.920088
    Predicted polarizability in cubic angstroms (QPpolrz)12.804
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.018
    Predicted octanol/gas partition coefficient (QPlogPoct)6.535
    Predicted water/gas partition coefficient (QPlogPw)4.894
    Predicted octanol/water partition coefficient (QPlogPo/w)0.298
    Predicted aqueous solubility (QPlogS)0.394
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.634
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.551
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)897.76
    Predicted brain/blood partition coefficient (QPlogBB)0.296
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)487.081
    Predicted skin permeability, log Kp (QPlogKp)-3.956
    PM3 calculated ionization potential (IP(ev))8.926
    PM3 calculated electron affinity (EA(eV))-2.284
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.708
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)81.549
    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)26.866
    Number of nitrogen and oxygen atoms (#NandO)2
    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
    Q9GZV3SLC5A7High-affinity choline transporter (by homology)T83143SwissTargetPrediction
    Q6QHF9PAOXPolyamine oxidaseT88699SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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