EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6GDT77PQBW
EPA CompTox	DTXSID20143867

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6GDT77PQBW

EPA CompTox

DTXSID20143867


InChI Key	KKMGCTVJCQYQPV-WBVHZDCISA-N
Smiles	CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O
InChI	InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1

InChI Key

KKMGCTVJCQYQPV-WBVHZDCISA-N

Smiles

CCn1nnn(CCN2CC[C@H](N(C(=O)COC)c3ccccc3F)[C@H](C)C2)c1=O

InChI

InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1

Property Name	Value
Molecular Formula	C20H29FN6O3
Molecular Weight	420.23
AlogP	0.99
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	85.49
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H29FN6O3

Molecular Weight

420.23

AlogP

0.99

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

85.49

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	101345-71-5
NORMAN SUSDAT
FDA SRS	6GDT77PQBW
PubChem	60672

Resources

Reference

CAS NUMBER

101345-71-5

NORMAN SUSDAT

FDA SRS

6GDT77PQBW

PubChem

60672

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

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Structure

Physicochemical Descriptors

Cross References