EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6EJ6I44649
EPA CompTox	DTXSID70867081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6EJ6I44649

EPA CompTox

DTXSID70867081


InChI Key	SDOJJWYOCLRIRI-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)OCCCNCC2CC2(c3ccccc3)c4ccccc4
InChI	InChI=1S/C29H33NO5/c1-32-25-17-21(18-26(33-2)27(25)34-3)28(31)35-16-10-15-30-20-24-19-29(24,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,17-18,24,30H,10,15-16,19-20H2,1-3H3

InChI Key

SDOJJWYOCLRIRI-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)OCCCNCC2CC2(c3ccccc3)c4ccccc4

InChI

InChI=1S/C29H33NO5/c1-32-25-17-21(18-26(33-2)27(25)34-3)28(31)35-16-10-15-30-20-24-19-29(24,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,17-18,24,30H,10,15-16,19-20H2,1-3H3

Property Name	Value
Molecular Formula	C29H33N1O5
Molecular Weight	475.24
AlogP	4.86
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	66.02
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H33N1O5

Molecular Weight

475.24

AlogP

4.86

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

66.02

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	64552-16-5
NORMAN SUSDAT
FDA SRS	6EJ6I44649

Resources

Reference

CAS NUMBER

64552-16-5

NORMAN SUSDAT

FDA SRS

6EJ6I44649

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

ECIPRAMIDIL

Structure

Physicochemical Descriptors

Cross References