EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0UYY5V4U2Q
EPA CompTox	DTXSID50866678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0UYY5V4U2Q

EPA CompTox

DTXSID50866678


InChI Key	UJSKUDDDPKGBJY-UHFFFAOYSA-N
Smiles	CC(NCCn1cnc2n(C)c(=O)n(C)c(=O)c12)C(O)c1ccccc1
InChI	InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3

InChI Key

UJSKUDDDPKGBJY-UHFFFAOYSA-N

Smiles

CC(NCCn1cnc2n(C)c(=O)n(C)c(=O)c12)C(O)c1ccccc1

InChI

InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C18H23N5O3
Molecular Weight	357.18
AlogP	0.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	94.08
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H23N5O3

Molecular Weight

357.18

AlogP

0.15

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

94.08

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	58166-83-9
NORMAN SUSDAT
FDA SRS	0UYY5V4U2Q
PubChem	71740
ChemSpider	64784.0

Resources

Reference

CAS NUMBER

58166-83-9

NORMAN SUSDAT

FDA SRS

0UYY5V4U2Q

PubChem

71740

ChemSpider

64784.0

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

CAFEDRINE

Structure

Physicochemical Descriptors

Cross References