EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BML697718K
EPA CompTox	DTXSID00869699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BML697718K

EPA CompTox

DTXSID00869699


InChI Key	KCHIOGFOPPOUJC-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
InChI	InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

InChI Key

KCHIOGFOPPOUJC-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1

InChI

InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

Property Name	Value
Molecular Formula	C21H27N3O3
Molecular Weight	369.21
AlogP	3.65
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	64.55
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H27N3O3

Molecular Weight

369.21

AlogP

3.65

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

64.55

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	124436-59-5
NORMAN SUSDAT
FDA SRS	BML697718K
PubChem	71345

Resources

Reference

CAS NUMBER

124436-59-5

NORMAN SUSDAT

FDA SRS

BML697718K

PubChem

71345

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

PIRODAVIR

Structure

Physicochemical Descriptors

Cross References