Compound ID	CDAMM00087
Common name	5-Ethyl-4-methyl-2-octylthiazole
IUPAC name	5-ethyl-4-methyl-2-octyl-1,3-thiazole
Molecular formula	C₁₄H₂₅NS

Experimental data

Retention time	16.79
Adduct	[M+H]+
Actual mz	240.178
Theoretical mz	240.178
Error	1.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.0943

Identifiers and class information

Inchi key	KABDBXXFTIHONZ-UHFFFAOYSA-N
Smiles	CCCCCCCCC1=NC(=C(S1)CC)C
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0040095
KNApSAcK ID
FooDB ID	FDB019782
DrugBank ID
ChEBI ID
Pubchem Compound ID	85738135
PlantCyc ID
UNPD ID
Coconut ID	CNP0002535
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	239.418
Computed dipole moment(dipole)	1.084
Total solvent accessible surface area (SASA)	595.731
Hydrophobic component of SASA (FOSA)	536.941
Hydrophilic component of SASA (FISA)	13.467
Pie component of the SASA (PISA)	13.588
Weakly polar component of the SASA (WPSA)	31.735
Total solvent accesible volume (volume)	994.048
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0011818
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.808575
Predicted polarizability in cubic angstroms (QPpolrz)	28.621
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.768
Predicted octanol/gas partition coefficient (QPlogPoct)	9
Predicted water/gas partition coefficient (QPlogPw)	1.061
Predicted octanol/water partition coefficient (QPlogPo/w)	5.094
Predicted aqueous solubility (QPlogS)	-5.557
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.761
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.694
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7382.34
Predicted brain/blood partition coefficient (QPlogBB)	0.022
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6406.32
Predicted skin permeability, log Kp (QPlogKp)	-0.952
PM3 calculated ionization potential (IP(ev))	9.432
PM3 calculated electron affinity (EA(eV))	0.64
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.763
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	12.048
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q9HC97	GPR35	G-protein coupled receptor 35	T56143	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names