Compound ID	CDAMM02121
Common name	(3-Aminopropoxy)guanidine
IUPAC name	2-(3-aminopropoxy)guanidine
Molecular formula	C₄H₁₂N₄O

Experimental data

Retention time	11.8
Adduct	[M+H]+
Actual mz	133.108
Theoretical mz	133.108
Error	4.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1204

Identifiers and class information

Inchi key	JGMONYLSKFKAJN-UHFFFAOYSA-N
Smiles	N=C(N)NOCCCN
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0039228
KNApSAcK ID
FooDB ID	FDB018761
DrugBank ID
ChEBI ID
Pubchem Compound ID	126170
PlantCyc ID
UNPD ID	UNPD122662
Coconut ID	CNP0419375
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	132.165
Computed dipole moment(dipole)	6.891
Total solvent accessible surface area (SASA)	352.574
Hydrophobic component of SASA (FOSA)	127.064
Hydrophilic component of SASA (FISA)	225.51
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	528.856
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0897883
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.032653
Globularity descriptor (glob)	0.897028
Predicted polarizability in cubic angstroms (QPpolrz)	11.158
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.904
Predicted octanol/gas partition coefficient (QPlogPoct)	15.696
Predicted water/gas partition coefficient (QPlogPw)	14.195
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.982
Predicted aqueous solubility (QPlogS)	0.904
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.447
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.924
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	17.959
Predicted brain/blood partition coefficient (QPlogBB)	-1.268
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.101
Predicted skin permeability, log Kp (QPlogKp)	-7.162
PM3 calculated ionization potential (IP(ev))	8.505
PM3 calculated electron affinity (EA(eV))	-1.071
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-1.051
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	24.83
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)	109.831
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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