Compound ID	CDAMM00732
Common name	2-Acetyl-4-methylthiazole
IUPAC name	1-(4-methyl-1,3-thiazol-2-yl)ethanone
Molecular formula	C₆H₇NOS

Experimental data

Retention time	8.4
Adduct	[M+H]+
Actual mz	142.033
Theoretical mz	142.032
Error	5.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5946

Identifiers and class information

Inchi key	QPUIPSFYQGKAFL-UHFFFAOYSA-N
Smiles	O=C(C1=NC(=CS1)C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB004305
DrugBank ID
ChEBI ID
Pubchem Compound ID	5324797
PlantCyc ID
UNPD ID	UNPD8467
Coconut ID	CNP0322943
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	141.187
Computed dipole moment(dipole)	3.965
Total solvent accessible surface area (SASA)	346.051
Hydrophobic component of SASA (FOSA)	180.2
Hydrophilic component of SASA (FISA)	62.015
Pie component of the SASA (PISA)	56.968
Weakly polar component of the SASA (WPSA)	46.868
Total solvent accesible volume (volume)	523.903
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0300107
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.908223
Predicted polarizability in cubic angstroms (QPpolrz)	14.715
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.18
Predicted octanol/gas partition coefficient (QPlogPoct)	6.452
Predicted water/gas partition coefficient (QPlogPw)	4.604
Predicted octanol/water partition coefficient (QPlogPo/w)	0.67
Predicted aqueous solubility (QPlogS)	-0.991
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.747
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.289
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2557.5
Predicted brain/blood partition coefficient (QPlogBB)	0.117
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2465.42
Predicted skin permeability, log Kp (QPlogKp)	-2.366
PM3 calculated ionization potential (IP(ev))	10.006
PM3 calculated electron affinity (EA(eV))	1.377
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.84
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.86
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)	40.076
Number of nitrogen and oxygen atoms (#NandO)	2
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
P35557	GCK	Hexokinase type IV	T87166	SEA
P55011	SLC12A2	Na-K-Cl cotransporter	T85581	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87166	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P35557	GCK
T87166	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P35557	GCK
T87166	DI0308	Obesity	[ICD-11: 5B80-5B81]	P35557	GCK
T87166	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35557	GCK
T85581	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P55011	SLC12A2