EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Y5F15120W
EPA CompTox	DTXSID0023533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Y5F15120W

EPA CompTox

DTXSID0023533


InChI Key	XNSAINXGIQZQOO-SRVKXCTJSA-N
Smiles	NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChI	InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

InChI Key

XNSAINXGIQZQOO-SRVKXCTJSA-N

Smiles

NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

InChI

InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

Property Name	Value
Molecular Formula	C16H22N6O4
Molecular Weight	362.17
AlogP	0.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	158.25
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H22N6O4

Molecular Weight

362.17

AlogP

0.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

158.25

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	24305-27-9
NORMAN SUSDAT
FDA SRS	5Y5F15120W
PubChem	638678
ChemSpider	554166.0

Resources

Reference

CAS NUMBER

24305-27-9

NORMAN SUSDAT

FDA SRS

5Y5F15120W

PubChem

638678

ChemSpider

554166.0

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

PROTIRELIN

Structure

Physicochemical Descriptors

Cross References