Compound ID	CDAMM00980
Common name	Phenylmethanethiol
IUPAC name	phenylmethanethiol
Molecular formula	C₇H₈S

Experimental data

Retention time	0.26
Adduct	[2M+K]+
Actual mz	287.033
Theoretical mz	287.033
Error	1.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0622

Identifiers and class information

Inchi key	UENWRTRMUIOCKN-UHFFFAOYSA-N
Smiles	SCC=1C=CC=CC1
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0029633
KNApSAcK ID
FooDB ID	FDB000803
DrugBank ID
ChEBI ID	CHEBI:137674
Pubchem Compound ID	7509
PlantCyc ID
UNPD ID	UNPD164135
Coconut ID	CNP0118345
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	124.2
Computed dipole moment(dipole)	1.788
Total solvent accessible surface area (SASA)	324.093
Hydrophobic component of SASA (FOSA)	47.271
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	200.1
Weakly polar component of the SASA (WPSA)	76.722
Total solvent accesible volume (volume)	489.734
Number of hydrogen bond donors (donorHB)	0.8
Number of hydrogen bond acceptors (accptHB)	0.5
Free energy of solvation of dipole (dip^2/V)	0.0065263
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0013799
Globularity descriptor (glob)	0.92712
Predicted polarizability in cubic angstroms (QPpolrz)	14.072
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.965
Predicted octanol/gas partition coefficient (QPlogPoct)	5.523
Predicted water/gas partition coefficient (QPlogPw)	3.11
Predicted octanol/water partition coefficient (QPlogPo/w)	2.922
Predicted aqueous solubility (QPlogS)	-2.388
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.484
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.666
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.058
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.623
PM3 calculated ionization potential (IP(ev))	9.196
PM3 calculated electron affinity (EA(eV))	0.167
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.267
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SEA
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P08473	MME	Neprilysin	T05409	SEA
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q05940	SLC18A2	Synaptic vesicular amine transporter (by homology)	T48873	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P14902	IDO1	Indoleamine 2,3-dioxygenase	T89697	SwissTargetPrediction and SEA
Q99685	MGLL	Monoglyceride lipase	T18664	SEA
P15085	CPA1	Carboxypeptidase A1	T33966	SEA
Q99571	P2RX4	P2X purinoceptor 4	T60330	SEA
Q04609	FOLH1	Glutamate carboxypeptidase II	T97071	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T99524	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q96RJ0	TAAR1
T99524	DI0149	Focal/segmental autonomic disorder	[ICD-11: 8D8A]	Q96RJ0	TAAR1
T99524	DI0290	Narcolepsy	[ICD-11: 7A20]	Q96RJ0	TAAR1
T48873	DI0079	Choreiform disorder	[ICD-11: 8A01]	Q05940	SLC18A2
T48873	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	Q05940	SLC18A2
T48873	DI0129	Dystonic disorder	[ICD-11: 8A02]	Q05940	SLC18A2
T48873	DI0137	Essential hypertension	[ICD-11: BA00]	Q05940	SLC18A2
T48873	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q05940	SLC18A2
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T89697	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14902	IDO1
T18664	DI0163	General pain disorder	[ICD-11: 8E43]	Q99685	MGLL
T18664	DI0409	Tic disorder	[ICD-11: 8A05]	Q99685	MGLL
T97071	DI0122	Diagnostic imaging	[ICD-11: N.A.]	Q04609	FOLH1
T97071	DI0346	Prostate cancer	[ICD-11: 2C82]	Q04609	FOLH1