Compound ID	CDAMM01015
Common name	2-Acetyl-4,5-dihydrothiazole
IUPAC name	1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
Molecular formula	C₅H₇NOS

Experimental data

Retention time	10.7
Adduct	[M+H]+
Actual mz	130.032
Theoretical mz	130.032
Error	0.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9039

Identifiers and class information

Inchi key	FZOZFDAMVVEZSJ-UHFFFAOYSA-N
Smiles	O=C(C1=NCCS1)C
Superclass	Organoheterocyclic compounds
Class	Azolines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0033561
KNApSAcK ID
FooDB ID	FDB011630
DrugBank ID
ChEBI ID	CHEBI:89714
Pubchem Compound ID	169110
PlantCyc ID
UNPD ID	UNPD95900
Coconut ID	CNP0314026
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	129.176
Computed dipole moment(dipole)	4.271
Total solvent accessible surface area (SASA)	321.12
Hydrophobic component of SASA (FOSA)	203.107
Hydrophilic component of SASA (FISA)	66.201
Pie component of the SASA (PISA)	6.457
Weakly polar component of the SASA (WPSA)	45.354
Total solvent accesible volume (volume)	481.259
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0379104
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.924877
Predicted polarizability in cubic angstroms (QPpolrz)	12.526
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.544
Predicted octanol/gas partition coefficient (QPlogPoct)	5.757
Predicted water/gas partition coefficient (QPlogPw)	4.229
Predicted octanol/water partition coefficient (QPlogPo/w)	0.465
Predicted aqueous solubility (QPlogS)	-0.522
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.363
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.778
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2334.08
Predicted brain/blood partition coefficient (QPlogBB)	0.099
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2191.23
Predicted skin permeability, log Kp (QPlogKp)	-2.621
PM3 calculated ionization potential (IP(ev))	9.339
PM3 calculated electron affinity (EA(eV))	0.759
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.964
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.949
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)	40.902
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names