EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PBL76O2G8
EPA CompTox	DTXSID80931287

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PBL76O2G8

EPA CompTox

DTXSID80931287


InChI Key	MOHBGZCXTUPLNY-BZDUDJNJSA-N
Smiles	CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(Nc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)=C3C(=O)OC(C)(C)OC3=O
InChI	InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,31,42H,13-16,21,24-25H2,1-12H3/b40-33+

InChI Key

MOHBGZCXTUPLNY-BZDUDJNJSA-N

Smiles

CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(Nc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)=C3C(=O)OC(C)(C)OC3=O

InChI

InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,31,42H,13-16,21,24-25H2,1-12H3/b40-33+

Property Name	Value
Molecular Formula	C39H58N2O5
Molecular Weight	634.43
AlogP	9.14
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	88.43
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C39H58N2O5

Molecular Weight

634.43

AlogP

9.14

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

88.43

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	141993-70-6
NORMAN SUSDAT
FDA SRS	4PBL76O2G8

Resources

Reference

CAS NUMBER

141993-70-6

NORMAN SUSDAT

FDA SRS

4PBL76O2G8

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

ELDACIMIBE

Structure

Physicochemical Descriptors

Cross References