6-Methyl-1-heptene



Compound IDCDAMM02525
Common name6-Methyl-1-heptene
IUPAC name6-methylhept-1-ene
Molecular formulaC8H16

Experimental data

Retention time23.14
Adduct[2M+K]+
Actual mz263.211
Theoretical mz263.213
Error7.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5168

Identifiers and class information

Inchi keyDFVOXRAAHOJJBN-UHFFFAOYSA-N
SmilesC=CCCCC(C)C
SuperclassHydrocarbons
ClassUnsaturated hydrocarbons

Pharmacokinetic properties

Number of descriptor values(#stars)8
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)112.214
Computed dipole moment(dipole)0.29
Total solvent accessible surface area (SASA)382.195
Hydrophobic component of SASA (FOSA)336.892
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)45.303
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)595.719
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0
Free energy of solvation of dipole (dip^2/V)0.0001409
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.895861
Predicted polarizability in cubic angstroms (QPpolrz)15.551
Predicted hexadecane/gas partition coefficient (QPlogPC16)4
Predicted octanol/gas partition coefficient (QPlogPoct)3.762
Predicted water/gas partition coefficient (QPlogPw)-1.452
Predicted octanol/water partition coefficient (QPlogPo/w)4.265
Predicted aqueous solubility (QPlogS)-4.238
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.017
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.433
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)0.867
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)-0.976
PM3 calculated ionization potential (IP(ev))10.15
PM3 calculated electron affinity (EA(eV))-1.083
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)0.178
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)0
Number of nitrogen and oxygen atoms (#NandO)0
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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