3-hexyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one



Compound IDCDAMM00184
Common name3-hexyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC name1-hexyl-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
Molecular formulaC22H29N3O5S

Experimental data

Retention time20.56
Adduct[M+H]+
Actual mz448.191
Theoretical mz448.19
Error1.33
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3883

Identifiers and class information

Inchi keyBXKRTCJKFXGAOQ-UHFFFAOYSA-N
SmilesCCCCCCN1C(=C(C(=O)NC1=S)C2C3=C(C4=C(C=C3CCN2C)OCO4)OC)O
SuperclassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)447.548
Computed dipole moment(dipole)7.926
Total solvent accessible surface area (SASA)709.707
Hydrophobic component of SASA (FOSA)523.788
Hydrophilic component of SASA (FISA)74.252
Pie component of the SASA (PISA)47.882
Weakly polar component of the SASA (WPSA)63.785
Total solvent accesible volume (volume)1333.59
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)7.25
Free energy of solvation of dipole (dip^2/V)0.0471053
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0144469
Globularity descriptor (glob)0.825597
Predicted polarizability in cubic angstroms (QPpolrz)43.179
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.355
Predicted octanol/gas partition coefficient (QPlogPoct)21.456
Predicted water/gas partition coefficient (QPlogPw)10.807
Predicted octanol/water partition coefficient (QPlogPo/w)3.764
Predicted aqueous solubility (QPlogS)-4.43
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.196
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.309
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)488.283
Predicted brain/blood partition coefficient (QPlogBB)-0.03
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)563.813
Predicted skin permeability, log Kp (QPlogKp)-4.11
PM3 calculated ionization potential (IP(ev))8.891
PM3 calculated electron affinity (EA(eV))1.177
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.51
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)95.643
Number of nitrogen and oxygen atoms (#NandO)8
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

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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