EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BP76593251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BP76593251


InChI Key	KLBJRPVUPJXXCM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2
InChI	InChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-18-25-32(29-33,31-22-16-13-17-23-31)26-19-27-34(2)28-24-30-20-14-12-15-21-30/h12-17,20-23H,3-11,18-19,24-28H2,1-2H3

InChI Key

KLBJRPVUPJXXCM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(CCCN(C)CCc1ccccc1)(C#N)c2ccccc2

InChI

InChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-18-25-32(29-33,31-22-16-13-17-23-31)26-19-27-34(2)28-24-30-20-14-12-15-21-30/h12-17,20-23H,3-11,18-19,24-28H2,1-2H3

Property Name	Value
Molecular Formula	C32H48N2
Molecular Weight	460.38
AlogP	8.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	27.03
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H48N2

Molecular Weight

460.38

AlogP

8.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

27.03

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85247-77-4
NORMAN SUSDAT
FDA SRS	BP76593251

Resources

Reference

CAS NUMBER

85247-77-4

NORMAN SUSDAT

FDA SRS

BP76593251

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

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Structure

Physicochemical Descriptors

Cross References