Compound ID	CDAMM02526
Common name	2-(Methylthio)phenol
IUPAC name	2-methylsulfanylphenol
Molecular formula	C₇H₈OS

Experimental data

Retention time	5.62
Adduct	[2M+Na]+
Actual mz	303.051
Theoretical mz	303.049
Error	4.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4277

Identifiers and class information

Inchi key	SOOARYARZPXNAL-UHFFFAOYSA-N
Smiles	OC=1C=CC=CC1SC
Superclass	Organosulfur compounds
Class	Thioethers

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0041281
KNApSAcK ID
FooDB ID	FDB021197
DrugBank ID
ChEBI ID
Pubchem Compound ID	61261
PlantCyc ID
UNPD ID	UNPD79448
Coconut ID	CNP0318961
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	140.2
Computed dipole moment(dipole)	3.059
Total solvent accessible surface area (SASA)	338.478
Hydrophobic component of SASA (FOSA)	85.04
Hydrophilic component of SASA (FISA)	39.22
Pie component of the SASA (PISA)	174.244
Weakly polar component of the SASA (WPSA)	39.974
Total solvent accesible volume (volume)	519.166
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.25
Free energy of solvation of dipole (dip^2/V)	0.0180285
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.003693
Globularity descriptor (glob)	0.922938
Predicted polarizability in cubic angstroms (QPpolrz)	15.003
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.127
Predicted octanol/gas partition coefficient (QPlogPoct)	6.665
Predicted water/gas partition coefficient (QPlogPw)	4.254
Predicted octanol/water partition coefficient (QPlogPo/w)	2.499
Predicted aqueous solubility (QPlogS)	-1.183
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.843
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.61
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4207.04
Predicted brain/blood partition coefficient (QPlogBB)	0.234
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3870.52
Predicted skin permeability, log Kp (QPlogKp)	-1.436
PM3 calculated ionization potential (IP(ev))	8.654
PM3 calculated electron affinity (EA(eV))	0.234
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.319
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)	20.085
Number of nitrogen and oxygen atoms (#NandO)	1
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
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH