Compound ID	CDAMM02396
Common name	7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one
IUPAC name	3-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
Molecular formula	C₈H₁₀N₂O

Experimental data

Retention time	10.43
Adduct	[2M+H]+
Actual mz	301.165
Theoretical mz	301.165
Error	0.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2014

Identifiers and class information

Inchi key	KRYURACLPUIPBO-UHFFFAOYSA-N
Smiles	O=C1N=C2N(C=C1C)CCC2
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0038513
KNApSAcK ID
FooDB ID	FDB017893
DrugBank ID
ChEBI ID
Pubchem Compound ID	5319799
PlantCyc ID
UNPD ID	UNPD36787
Coconut ID	CNP0109118
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	150.18
Computed dipole moment(dipole)	8.874
Total solvent accessible surface area (SASA)	366.511
Hydrophobic component of SASA (FOSA)	247.027
Hydrophilic component of SASA (FISA)	78.894
Pie component of the SASA (PISA)	40.589
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	572.272
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.137594
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.909522
Predicted polarizability in cubic angstroms (QPpolrz)	17.136
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.399
Predicted octanol/gas partition coefficient (QPlogPoct)	8.366
Predicted water/gas partition coefficient (QPlogPw)	4.369
Predicted octanol/water partition coefficient (QPlogPo/w)	1.052
Predicted aqueous solubility (QPlogS)	-1.608
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.216
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.19
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1769.06
Predicted brain/blood partition coefficient (QPlogBB)	-0.072
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	916.498
Predicted skin permeability, log Kp (QPlogKp)	-2.831
PM3 calculated ionization potential (IP(ev))	8.981
PM3 calculated electron affinity (EA(eV))	0.173
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.523
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.231
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)	44.971
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q9UPP1	PHF8	Histone lysine demethylase PHF8	T00933	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names