Compound ID	CDAMM00041
Common name	2(3H)-Benzothiazolethione
IUPAC name	3H-1,3-benzothiazole-2-thione
Molecular formula	C₇H₅NS₂

Experimental data

Retention time	56.42
Adduct	[M+H]+
Actual mz	167.994
Theoretical mz	167.994
Error	1.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.226

Identifiers and class information

Inchi key	YXIWHUQXZSMYRE-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)NC(=S)S2
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0030524
KNApSAcK ID
FooDB ID	FDB002396
DrugBank ID
ChEBI ID	CHEBI:34292
Pubchem Compound ID	697993
PlantCyc ID	CPD-8766
UNPD ID	UNPD187359
Coconut ID	CNP0144165
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	167.243
Computed dipole moment(dipole)	2.703
Total solvent accessible surface area (SASA)	344.51
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	21.653
Pie component of the SASA (PISA)	191.97
Weakly polar component of the SASA (WPSA)	130.887
Total solvent accesible volume (volume)	529.433
Number of hydrogen bond donors (donorHB)	0.8
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0138046
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0038943
Globularity descriptor (glob)	0.918694
Predicted polarizability in cubic angstroms (QPpolrz)	16.225
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.792
Predicted octanol/gas partition coefficient (QPlogPoct)	7.298
Predicted water/gas partition coefficient (QPlogPw)	4.476
Predicted octanol/water partition coefficient (QPlogPo/w)	2.529
Predicted aqueous solubility (QPlogS)	-2.427
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.5
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.763
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6173.93
Predicted brain/blood partition coefficient (QPlogBB)	0.653
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-1.146
PM3 calculated ionization potential (IP(ev))	9.005
PM3 calculated electron affinity (EA(eV))	1.049
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.268
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)	13.023
Number of nitrogen and oxygen atoms (#NandO)	1
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
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6