EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40622386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40622386


InChI Key	VYQRWZFWPDWBTN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)NCC(C)C1=NN2NC(CC)=C(OC3=CC=C(C)C=C3)C2=N1
InChI	InChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47)/t33-/m0/s1

InChI Key

VYQRWZFWPDWBTN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)NCC(C)C1=NN2NC(CC)=C(OC3=CC=C(C)C=C3)C2=N1

InChI

InChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33,44H,5-20,23,30-31H2,1-4H3,(H,42,47)/t33-/m0/s1

Property Name	Value
Molecular Formula	C41H61N5O3
Molecular Weight	671.48
AlogP	11.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	97.03
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C41H61N5O3

Molecular Weight

671.48

AlogP

11.47

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

97.03

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	142859-67-4
NORMAN SUSDAT
PubChem	22095222
ChemSpider	57519918.0

Resources

Reference

CAS NUMBER

142859-67-4

NORMAN SUSDAT

PubChem

22095222

ChemSpider

57519918.0

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

N-{2-[6-ETHYL-7-(4-METHYLPHENOXY)-5H-PYRAZOLO[1,5-B][1,2,4]TRIAZOL-2-YL]PROPYL}-2-(OCTADECYLOXY)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References