thymol   Click here for help

GtoPdb Ligand ID: 2499

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23
Molecular weight 150.1
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(c(c1)O)C(C)C
Isomeric SMILES Cc1ccc(c(c1)O)C(C)C
InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI Key MGSRCZKZVOBKFT-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5-methyl-2-propan-2-ylphenol
Database Links Click here for help
BindingDB Ligand 50240432
CAS Registry No. 89-83-8 (source: DrugBank)
ChEBI CHEBI:27607
ChEMBL Ligand CHEMBL29411
DrugBank Ligand DB02513
DrugCentral Ligand 4258
GtoPdb PubChem SID 135651578
PubChem CID 6989
RCSB PDB Ligand IPB
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Wikipedia Thymol