Acrylamide



Compound IDCDAMM00563
Common nameAcrylamide
IUPAC nameprop-2-enamide
Molecular formulaC3H5NO

Experimental data

Retention time7.41
Adduct[M+K]+
Actual mz110
Theoretical mz110
Error3.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4735

Identifiers and class information

Inchi keyHRPVXLWXLXDGHG-UHFFFAOYSA-N
SmilesO=C(N)C=C
SuperclassOrganic acids and derivatives
ClassCarboximidic acids and derivatives

Plant source

  • Piper longum L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    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)1
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)71.079
    Computed dipole moment(dipole)5.043
    Total solvent accessible surface area (SASA)242.079
    Hydrophobic component of SASA (FOSA)72.437
    Hydrophilic component of SASA (FISA)119.615
    Pie component of the SASA (PISA)50.027
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)331.524
    Number of hydrogen bond donors (donorHB)2
    Number of hydrogen bond acceptors (accptHB)2.5
    Free energy of solvation of dipole (dip^2/V)0.076707
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0146049
    Globularity descriptor (glob)0.95694
    Predicted polarizability in cubic angstroms (QPpolrz)6.949
    Predicted hexadecane/gas partition coefficient (QPlogPC16)2.997
    Predicted octanol/gas partition coefficient (QPlogPoct)6.885
    Predicted water/gas partition coefficient (QPlogPw)6.627
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.389
    Predicted aqueous solubility (QPlogS)0.103
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.231
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.467
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)727.099
    Predicted brain/blood partition coefficient (QPlogBB)-0.368
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)350.549
    Predicted skin permeability, log Kp (QPlogKp)-3.452
    PM3 calculated ionization potential (IP(ev))9.813
    PM3 calculated electron affinity (EA(eV))-0.11
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.867
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)75.885
    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)54.382
    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
    P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
    P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T59045DI0060Brain cancer[ICD-11: 2A00]P80404ABAT
    T59045DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P80404ABAT
    T59045DI0135Epileptic encephalopathy[ICD-11: 8A62]P80404ABAT
    T59045DI0266Mineral deficiency[ICD-11: 5B5K]P80404ABAT
    T59045DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P80404ABAT
    T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
    T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1

    Copyright © 2025