EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K0744Q5ALP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K0744Q5ALP


InChI Key	ZYRINAZRTBCAEE-UHFFFAOYSA-N
Smiles	COc1ccccc1OCCNCC(O)COc2cccc3n[nH]nc23
InChI	InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)

InChI Key

ZYRINAZRTBCAEE-UHFFFAOYSA-N

Smiles

COc1ccccc1OCCNCC(O)COc2cccc3n[nH]nc23

InChI

InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)

Property Name	Value
Molecular Formula	C18H22N4O4
Molecular Weight	358.16
AlogP	1.37
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	101.52
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H22N4O4

Molecular Weight

358.16

AlogP

1.37

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

101.52

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	96258-13-8
NORMAN SUSDAT
FDA SRS	K0744Q5ALP

Resources

Reference

CAS NUMBER

96258-13-8

NORMAN SUSDAT

FDA SRS

K0744Q5ALP

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

TRIBENDILOL

Structure

Physicochemical Descriptors

Cross References