EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	21OJT43Q88
EPA CompTox	DTXSID3045809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

21OJT43Q88

EPA CompTox

DTXSID3045809


InChI Key	JOAHPSVPXZTVEP-YXJHDRRASA-N
Smiles	OC(=O)/C=CC(=O)O.CCN(CC)C(=O)NC1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
InChI	InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18-/m0/s1

InChI Key

JOAHPSVPXZTVEP-YXJHDRRASA-N

Smiles

OC(=O)/C=CC(=O)O.CCN(CC)C(=O)NC1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1

InChI

InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18-/m0/s1

Property Name	Value
Molecular Formula	C20H28N4O1
Molecular Weight	340.23
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	54.86
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H28N4O1

Molecular Weight

340.23

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

54.86

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	37686-84-3
NORMAN SUSDAT
FDA SRS	21OJT43Q88
PubChem	443951
ChemSpider	392004.0

Resources

Reference

CAS NUMBER

37686-84-3

NORMAN SUSDAT

FDA SRS

21OJT43Q88

PubChem

443951

ChemSpider

392004.0

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

TERGURIDE

Structure

Physicochemical Descriptors

Cross References