EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1WPQ720NCK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1WPQ720NCK


InChI Key	DCWPQKGBKYLNRG-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(cc1)C(O)CCCN2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI	InChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3

InChI Key

DCWPQKGBKYLNRG-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(cc1)C(O)CCCN2CCN(CC2)C(c3ccccc3)c4ccccc4

InChI

InChI=1S/C31H40N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3

Property Name	Value
Molecular Formula	C31H40N2O1
Molecular Weight	456.31
AlogP	6.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	26.71
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C31H40N2O1

Molecular Weight

456.31

AlogP

6.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

26.71

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	82190-93-0
NORMAN SUSDAT
FDA SRS	1WPQ720NCK

Resources

Reference

CAS NUMBER

82190-93-0

NORMAN SUSDAT

FDA SRS

1WPQ720NCK

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

TRENIZINE

Structure

Physicochemical Descriptors

Cross References