EcoDrugPlus


Synonyms	Benvitimod GSK-2894512 GSK2894512 Tapinarof WBI-1001 Wbi-1001
Status
Molecule Category	Free-form
UNII	84HW7D0V04

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	ZISJNXNHJRQYJO-CMDGGOBGSA-N
Smiles	CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChI	InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H18O2
Molecular Weight	254.33
AlogP	4.39
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.46
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Mechanism of Action	Action	Reference
Aryl hydrocarbon receptor agonist	AGONIST	PubMed PubMed PubMed

Target Conservation


Protein: Aryl hydrocarbon receptor Description: Aryl hydrocarbon receptor Organism : Homo sapiens P35869 ENSG00000106546

Cross References

Resources	Reference
ChEMBL	CHEMBL259571
DrugBank	DB06083
FDA SRS	84HW7D0V04
Guide to Pharmacology	9686
PubChem	6439522
SureChEMBL	SCHEMBL918343
ZINC	ZINC000005761533

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TAPINAROF

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References