EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	957Z3K3R56
EPA CompTox	DTXSID80873799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

957Z3K3R56

EPA CompTox

DTXSID80873799


InChI Key	UPKQNCPKPOLASS-UHFFFAOYSA-N
Smiles	COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChI	InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

InChI Key

UPKQNCPKPOLASS-UHFFFAOYSA-N

Smiles

COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

InChI

InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

Property Name	Value
Molecular Formula	C26H36N2O4
Molecular Weight	440.27
AlogP	4.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	72.74
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H36N2O4

Molecular Weight

440.27

AlogP

4.75

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

72.74

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	67018-85-3
NORMAN SUSDAT
FDA SRS	957Z3K3R56
PubChem	104972
ChemSpider	94724.0

Resources

Reference

CAS NUMBER

67018-85-3

NORMAN SUSDAT

FDA SRS

957Z3K3R56

PubChem

104972

ChemSpider

94724.0

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

NORVERAPAMIL

Structure

Physicochemical Descriptors

Cross References