EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	YKMMXXXNUBVDJY-UHFFFAOYSA-N
Smiles	COc1cc(C)ccc1OC(=O)C(C)c2ccc(CC(C)C)cc2
InChI	InChI=1S/C21H26O3/c1-14(2)12-17-7-9-18(10-8-17)16(4)21(22)24-19-11-6-15(3)13-20(19)23-5/h6-11,13-14,16H,12H2,1-5H3

InChI Key

YKMMXXXNUBVDJY-UHFFFAOYSA-N

Smiles

COc1cc(C)ccc1OC(=O)C(C)c2ccc(CC(C)C)cc2

InChI

InChI=1S/C21H26O3/c1-14(2)12-17-7-9-18(10-8-17)16(4)21(22)24-19-11-6-15(3)13-20(19)23-5/h6-11,13-14,16H,12H2,1-5H3

Property Name	Value
Molecular Formula	C21H26O3
Molecular Weight	326.43
AlogP	5.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H26O3

Molecular Weight

326.43

AlogP

5.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	65000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

65000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Glycine max	-	65000	-	-	-
Mus musculus	-	-	-	-	43

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Glycine max

65000

Mus musculus

Resources	Reference
ChEMBL	CHEMBL2262184
PubChem	76315732

Resources

Reference

ChEMBL

CHEMBL2262184

PubChem

76315732

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

2-METHOXY-4-METHYLPHENYL 2-(4-ISOBUTYLPHENYL)PROPANOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References