EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZTY15D026H
EPA CompTox	DTXSID0022642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZTY15D026H

EPA CompTox

DTXSID0022642


InChI Key	VVUYEFBRTFASAH-UHFFFAOYSA-N
Smiles	CCN(CCO)CCn1c(Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
InChI	InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

InChI Key

VVUYEFBRTFASAH-UHFFFAOYSA-N

Smiles

CCN(CCO)CCn1c(Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12

InChI

InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

Property Name	Value
Molecular Formula	C20H27N5O3
Molecular Weight	385.21
AlogP	0.34
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	85.29
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H27N5O3

Molecular Weight

385.21

AlogP

0.34

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

85.29

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2016-63-9
NORMAN SUSDAT
FDA SRS	ZTY15D026H
PubChem	16229
ChemSpider	15401.0

Resources

Reference

CAS NUMBER

2016-63-9

NORMAN SUSDAT

FDA SRS

ZTY15D026H

PubChem

16229

ChemSpider

15401.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BAMIFYLLINE

Structure

Physicochemical Descriptors

Cross References