Compound ID	CDAMM02123
Common name	8-(Methylthio)octanenitrile
IUPAC name	8-methylsulfanyloctanenitrile
Molecular formula	C₉H₁₇NS

Experimental data

Retention time	9.86
Adduct	[M+H]+
Actual mz	172.116
Theoretical mz	172.115
Error	3.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.088

Identifiers and class information

Inchi key	BWZCPICNIWWLFX-UHFFFAOYSA-N
Smiles	N#CCCCCCCCSC
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038438
KNApSAcK ID
FooDB ID	FDB017796
DrugBank ID
ChEBI ID
Pubchem Compound ID	187924
PlantCyc ID
UNPD ID	UNPD90805
Coconut ID	CNP0327429
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	171.3
Computed dipole moment(dipole)	4.143
Total solvent accessible surface area (SASA)	464.932
Hydrophobic component of SASA (FOSA)	331.88
Hydrophilic component of SASA (FISA)	72.137
Pie component of the SASA (PISA)	13.927
Weakly polar component of the SASA (WPSA)	46.988
Total solvent accesible volume (volume)	741.731
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0231364
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.852327
Predicted polarizability in cubic angstroms (QPpolrz)	18.526
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.847
Predicted octanol/gas partition coefficient (QPlogPoct)	6.509
Predicted water/gas partition coefficient (QPlogPw)	1.645
Predicted octanol/water partition coefficient (QPlogPo/w)	2.856
Predicted aqueous solubility (QPlogS)	-3.702
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.783
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.988
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2050.32
Predicted brain/blood partition coefficient (QPlogBB)	-0.465
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1944.43
Predicted skin permeability, log Kp (QPlogKp)	-2.032
PM3 calculated ionization potential (IP(ev))	9.04
PM3 calculated electron affinity (EA(eV))	-0.338
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.103
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)	25.795
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
P28300	LOX	Lysyl oxidase	T75152	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names