EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6RW6H4951Z

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6RW6H4951Z


InChI Key	CLSJNXXMIVKULC-UHFFFAOYSA-N
Smiles	COc1ccc(CCOC(C(Oc2nc(C)cc(C)n2)C(O)=O)(c3ccccc3)c4ccccc4)cc1OC
InChI	InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)

InChI Key

CLSJNXXMIVKULC-UHFFFAOYSA-N

Smiles

COc1ccc(CCOC(C(Oc2nc(C)cc(C)n2)C(O)=O)(c3ccccc3)c4ccccc4)cc1OC

InChI

InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)

Property Name	Value
Molecular Formula	C31H32N2O6
Molecular Weight	528.23
AlogP	5.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	100.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H32N2O6

Molecular Weight

528.23

AlogP

5.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

100.0

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	204267-34-5
NORMAN SUSDAT
FDA SRS	6RW6H4951Z

Resources

Reference

CAS NUMBER

204267-34-5

NORMAN SUSDAT

FDA SRS

6RW6H4951Z

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, 3 November 2025

FELOPRENTAN

Structure

Physicochemical Descriptors

Cross References