Compound ID	CDAMM00979
Common name	2-Furanmethanethiol
IUPAC name	furan-2-ylmethanethiol
Molecular formula	C₅H₆OS

Experimental data

Retention time	11.14
Adduct	[M+H]+
Actual mz	115.021
Theoretical mz	115.021
Error	1.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3616

Identifiers and class information

Inchi key	ZFFTZDQKIXPDAF-UHFFFAOYSA-N
Smiles	SCC=1OC=CC1
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0032915
KNApSAcK ID
FooDB ID	FDB010898
DrugBank ID
ChEBI ID
Pubchem Compound ID	7363
PlantCyc ID
UNPD ID	UNPD48555
Coconut ID	CNP0246335
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	0
Molecular weight (mol_MW)	114.162
Computed dipole moment(dipole)	1.959
Total solvent accessible surface area (SASA)	288.571
Hydrophobic component of SASA (FOSA)	54.129
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	154.295
Weakly polar component of the SASA (WPSA)	80.148
Total solvent accesible volume (volume)	423.661
Number of hydrogen bond donors (donorHB)	0.8
Number of hydrogen bond acceptors (accptHB)	1
Free energy of solvation of dipole (dip^2/V)	0.0090579
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0030995
Globularity descriptor (glob)	0.945346
Predicted polarizability in cubic angstroms (QPpolrz)	10.99
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.13
Predicted octanol/gas partition coefficient (QPlogPoct)	4.725
Predicted water/gas partition coefficient (QPlogPw)	3.207
Predicted octanol/water partition coefficient (QPlogPo/w)	2.402
Predicted aqueous solubility (QPlogS)	-1.463
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.367
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.152
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	-0.157
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	10000
Predicted skin permeability, log Kp (QPlogKp)	-0.784
PM3 calculated ionization potential (IP(ev))	9.196
PM3 calculated electron affinity (EA(eV))	0.157
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.518
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)	8.713
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
P00491	PNP	Purine nucleoside phosphorylase	T78198	SEA
Q9ULD8	KCNH3	Voltage-gated potassium channel Kv12.2	T62643	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T78198	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P00491	PNP
T78198	DI0167	Gout	[ICD-11: FA25]	P00491	PNP
T78198	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00491	PNP
T78198	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P00491	PNP
T78198	DI0351	Psoriasis	[ICD-11: EA90]	P00491	PNP