EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CK4M8AX1LN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CK4M8AX1LN


InChI Key	HLSXICGBWKECLM-UHFFFAOYSA-N
Smiles	COCCCNC(=O)c1ccnc(c1)C(=O)NCCCOC
InChI	InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)

InChI Key

HLSXICGBWKECLM-UHFFFAOYSA-N

Smiles

COCCCNC(=O)c1ccnc(c1)C(=O)NCCCOC

InChI

InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)

Property Name	Value
Molecular Formula	C15H23N3O4
Molecular Weight	309.17
AlogP	1.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	93.04
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H23N3O4

Molecular Weight

309.17

AlogP

1.19

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

93.04

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	134377-69-8
NORMAN SUSDAT
FDA SRS	CK4M8AX1LN

Resources

Reference

CAS NUMBER

134377-69-8

NORMAN SUSDAT

FDA SRS

CK4M8AX1LN

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

SAFIRONIL

Structure

Physicochemical Descriptors

Cross References