Compound ID	CDAMM00975
Common name	5-(2-Hydroxyethyl)-4-methylthiazole
IUPAC name	2-(4-methyl-1,3-thiazol-5-yl)ethanol
Molecular formula	C₆H₉NOS

Experimental data

Retention time	11.99
Adduct	[M+H]+
Actual mz	144.046
Theoretical mz	144.047
Error	8.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9473

Identifiers and class information

Inchi key	BKAWJIRCKVUVED-UHFFFAOYSA-N
Smiles	OCCC=1SC=NC1C
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0032985
KNApSAcK ID	C00007610
FooDB ID	FDB010974
DrugBank ID	DB02969
ChEBI ID	CHEBI:17957
Pubchem Compound ID	1136
PlantCyc ID	THZ
UNPD ID	UNPD16357
Coconut ID	CNP0408975
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	143.203
Computed dipole moment(dipole)	1.903
Total solvent accessible surface area (SASA)	346.588
Hydrophobic component of SASA (FOSA)	160.502
Hydrophilic component of SASA (FISA)	78.623
Pie component of the SASA (PISA)	62.077
Weakly polar component of the SASA (WPSA)	45.386
Total solvent accesible volume (volume)	532.978
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0067917
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0092329
Globularity descriptor (glob)	0.917257
Predicted polarizability in cubic angstroms (QPpolrz)	13.842
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.745
Predicted octanol/gas partition coefficient (QPlogPoct)	7.154
Predicted water/gas partition coefficient (QPlogPw)	5.481
Predicted octanol/water partition coefficient (QPlogPo/w)	1.025
Predicted aqueous solubility (QPlogS)	-1.334
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.272
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.167
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1779.6
Predicted brain/blood partition coefficient (QPlogBB)	-0.129
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1635.1
Predicted skin permeability, log Kp (QPlogKp)	-2.462
PM3 calculated ionization potential (IP(ev))	9.686
PM3 calculated electron affinity (EA(eV))	0.768
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.602
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.123
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)	35.66
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P29401	TKT	Transketolase	T67754	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names