1-Isothiocyanato-4-methylpentane



Compound IDCDAMM02374
Common name1-Isothiocyanato-4-methylpentane
IUPAC name1-isothiocyanato-4-methylpentane
Molecular formulaC7H13NS

Experimental data

Retention time0.43
Adduct[M+Na]+
Actual mz166.066
Theoretical mz166.066
Error1.91
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.3992

Identifiers and class information

Inchi keyCZWUENKYXFGDIG-UHFFFAOYSA-N
SmilesS=C=NCCCC(C)C
SuperclassOrganosulfur compounds
ClassIsothiocyanates

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)143.246
Computed dipole moment(dipole)4.836
Total solvent accessible surface area (SASA)403.547
Hydrophobic component of SASA (FOSA)274.618
Hydrophilic component of SASA (FISA)14.262
Pie component of the SASA (PISA)19.173
Weakly polar component of the SASA (WPSA)95.495
Total solvent accesible volume (volume)622.773
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2.5
Free energy of solvation of dipole (dip^2/V)0.0375568
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.873958
Predicted polarizability in cubic angstroms (QPpolrz)15.742
Predicted hexadecane/gas partition coefficient (QPlogPC16)4.692
Predicted octanol/gas partition coefficient (QPlogPoct)6.113
Predicted water/gas partition coefficient (QPlogPw)2.311
Predicted octanol/water partition coefficient (QPlogPo/w)2.451
Predicted aqueous solubility (QPlogS)-2.153
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.955
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.663
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7255.33
Predicted brain/blood partition coefficient (QPlogBB)0.372
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)10000
Predicted skin permeability, log Kp (QPlogKp)-1.235
PM3 calculated ionization potential (IP(ev))9.086
PM3 calculated electron affinity (EA(eV))0.958
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.455
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)11.701
Number of nitrogen and oxygen atoms (#NandO)1
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
O75762TRPA1Transient receptor potential cation channel subfamily A member 1T84040SwissTargetPrediction
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T84040DI0422Upper respiratory tract disorder[ICD-11: CA0Z]O75762TRPA1
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2

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