6-{[4-(furan-2-yl)pyrimidin-2-yl]amino}-hexahydrofuro[3,2-b]furan-3-yl N-(prop-2-en-1-yl)carbamate



Compound IDCDAMM00166
Common name6-{[4-(furan-2-yl)pyrimidin-2-yl]amino}-hexahydrofuro[3,2-b]furan-3-yl N-(prop-2-en-1-yl)carbamate
IUPAC name[3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
Molecular formulaC18H20N4O5

Experimental data

Retention time25.47
Adduct[M+NH4]+
Actual mz390.178
Theoretical mz390.177
Error1.3
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3841

Identifiers and class information

Inchi keyGQJNQUJVENZBIW-UHFFFAOYSA-N
SmilesC=CCNC(=O)OC1COC2C1OCC2NC3=NC=CC(=N3)C4=CC=CO4
SuperclassOrganoheterocyclic compounds
ClassFurofurans

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)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)372.38
Computed dipole moment(dipole)5.366
Total solvent accessible surface area (SASA)676.73
Hydrophobic component of SASA (FOSA)298.917
Hydrophilic component of SASA (FISA)91.236
Pie component of the SASA (PISA)286.577
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1168.75
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)8.9
Free energy of solvation of dipole (dip^2/V)0.0246358
Index of cohesive interaction in solids (ACxDN^.5/SA)0.018599
Globularity descriptor (glob)0.792921
Predicted polarizability in cubic angstroms (QPpolrz)40.146
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.214
Predicted octanol/gas partition coefficient (QPlogPoct)21.006
Predicted water/gas partition coefficient (QPlogPw)14.51
Predicted octanol/water partition coefficient (QPlogPo/w)2.515
Predicted aqueous solubility (QPlogS)-4.623
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.02
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.249
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1351.16
Predicted brain/blood partition coefficient (QPlogBB)-0.705
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)684.902
Predicted skin permeability, log Kp (QPlogKp)-1.711
PM3 calculated ionization potential (IP(ev))8.804
PM3 calculated electron affinity (EA(eV))0.676
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.145
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)108.719
Number of nitrogen and oxygen atoms (#NandO)9
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
P06276BCHEButyrylcholinesteraseT99799SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE

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