EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9UUO2T61K7
EPA CompTox	DTXSID5048714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9UUO2T61K7

EPA CompTox

DTXSID5048714


InChI Key	KJAMZCVTJDTESW-UHFFFAOYSA-N
Smiles	CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1
InChI	InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)

InChI Key

KJAMZCVTJDTESW-UHFFFAOYSA-N

Smiles

CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1

InChI

InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)

Property Name	Value
Molecular Formula	C21H25N3O3
Molecular Weight	367.19
AlogP	3.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	65.37
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H25N3O3

Molecular Weight

367.19

AlogP

3.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

65.37

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	83275-56-3
NORMAN SUSDAT
FDA SRS	9UUO2T61K7
PubChem	71264
ChemSpider	64392.0

Resources

Reference

CAS NUMBER

83275-56-3

NORMAN SUSDAT

FDA SRS

9UUO2T61K7

PubChem

71264

ChemSpider

64392.0

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

TIRACIZINE

Structure

Physicochemical Descriptors

Cross References