THYMOL


Synonyms	3-hydroxy-p-cymene Apiguard Eftab FEMA NO. 3066 Gppe mthwsh tab Listerine NSC-11215 NSC-47821 NSC-49142 P-cymen-3-ol Sotol Tellodont Tellora Thyme camphor Thymol
Status
Molecule Category	Free-form
UNII	3J50XA376E
EPA CompTox	DTXSID6034972

Structure


InChI Key	MGSRCZKZVOBKFT-UHFFFAOYSA-N
Smiles	Cc1ccc(C(C)C)c(O)c1
InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.22
AlogP	2.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	29.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Agaricus bisporus	-	-	-	-	29.4
Rattus norvegicus	-	-	-	-	9.1
Staphylococcus aureus	-	-	-	-	37.4

Related Entries

Cross References

Resources	Reference
ChEBI	27607
ChEMBL	CHEMBL29411
DrugBank	DB02513
DrugCentral	4258
FDA SRS	3J50XA376E
Human Metabolome Database	HMDB0001878
Guide to Pharmacology	2499
KEGG	C09908
PDB	IPB
PubChem	6989
SureChEMBL	SCHEMBL22165
ZINC	ZINC000000967597

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).