IMPPAT Phytochemical information: 
Tiron
Tiron
Summary

SMILES: Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI: InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKey: ISWQCIVKKSOKNN-UHFFFAOYSA-L
DeepSMILES: Occcccc6O))S=O)=O)[O-]))))S=O)=O)[O-].[Na+].[Na+]
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cO; cS(=O)(=O)[O-]; [Na+]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzenesulfonic acids and derivatives
Synonymous chemical names:
chymopapain, tiron
External chemical identifiers:
CID:CID_9001; ChEMBL:CHEMBL110526; ChEBI:CHEBI:9607; FDASRS:4X87R5T106; SureChEMBL:SCHEMBL22220; MolPort-044-175-485
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tiron
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 314.2
Log P RDKit -7.09
Topological polar surface area (Å2) RDKit 154.86
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
Tiron
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.31
Tiron
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.74
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Tiron
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000226574NFKB1700
ENSP00000384273RELA700
ENSP00000375795IL24700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.