Compound ID	CDAMM00067
Common name	2-cyano-3-(4-ethylphenyl)-2-propenethioamide
IUPAC name	2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
Molecular formula	C₁₂H₁₂N₂S

Experimental data

Retention time	6.74
Adduct	[M+H]+
Actual mz	217.08
Theoretical mz	217.079
Error	2.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6171

Identifiers and class information

Inchi key	SGVLLSTVURBKHH-UHFFFAOYSA-N
Smiles	CCC1=CC=C(C=C1)C=C(C#N)C(=S)N
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:113191
Pubchem Compound ID	4625220
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	216.3
Computed dipole moment(dipole)	5.348
Total solvent accessible surface area (SASA)	475.453
Hydrophobic component of SASA (FOSA)	143.084
Hydrophilic component of SASA (FISA)	119.062
Pie component of the SASA (PISA)	140.855
Weakly polar component of the SASA (WPSA)	72.452
Total solvent accesible volume (volume)	775.871
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0368585
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0104106
Globularity descriptor (glob)	0.85885
Predicted polarizability in cubic angstroms (QPpolrz)	23.031
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.104
Predicted octanol/gas partition coefficient (QPlogPoct)	12.68
Predicted water/gas partition coefficient (QPlogPw)	7.93
Predicted octanol/water partition coefficient (QPlogPo/w)	2.229
Predicted aqueous solubility (QPlogS)	-4.092
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.552
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.488
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	735.92
Predicted brain/blood partition coefficient (QPlogBB)	-0.636
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	885.727
Predicted skin permeability, log Kp (QPlogKp)	-2.738
PM3 calculated ionization potential (IP(ev))	8.868
PM3 calculated electron affinity (EA(eV))	1.59
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.196
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.309
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)	58.355
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names