IMPPAT Phytochemical information: 
Taurine
Taurine
Summary

SMILES: NCCS(=O)(=O)O
InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
DeepSMILES: NCCS=O)=O)O
Functional groups: CN; CS(=O)(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Organic sulfonic acids and derivatives
ClassyFire Subclass: Organosulfonic acids and derivatives
Synonymous chemical names:
taurine, l-taurine
External chemical identifiers:
CID:CID_1123; ChEMBL:CHEMBL239243; ChEBI:CHEBI:507393; ZINC:ZINC000003809490; FDASRS:1EQV5MLY3D; SureChEMBL:SCHEMBL23068; MolPort-000-006-300
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Taurine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 125.15
Log P RDKit -1.17
Topological polar surface area (Å2) RDKit 80.39
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
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 0
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 1
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 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
Taurine
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.455699
Taurine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -9.98
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Taurine
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_000567ENSG00000177628GBA12629NPASS
TAR_EXP_000541ENSG00000054983GALC2581NPASS
TAR_EXP_000386ENSG00000123643SLC36A1206358BindingDB, NPASS
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_001485ENSG00000197299BLM641NPASS
TAR_EXP_000095ENSG00000224143EHMT210919NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_001521ENSG00000131389SLC6A66533ChEMBL
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780NPASS
TAR_EXP_000846ENSG00000100299ARSA410NPASS
TAR_EXP_001059ENSG00000122008POLK51426NPASS
TAR_EXP_000271ENSG00000165841CYP2C191557NPASS