EcoDrugPlus


Synonyms	P 276-00 P-27600
Status
Molecule Category	Free-form
UNII	DRP53ZDY6H


InChI Key	HRTOUPQLDWWXIX-UHFFFAOYSA-N
Smiles	CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C1CO
InChI	InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3

Property Name	Value
Molecular Formula	C21H21NO5
Molecular Weight	367.4
AlogP	2.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	94.14
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Resources	Reference
ChEMBL	CHEMBL2312181
FDA SRS	DRP53ZDY6H
SureChEMBL	SCHEMBL1180418

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

P-276-00

Structure

Physicochemical Descriptors

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