EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FY501QO030
EPA CompTox	DTXSID50191896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FY501QO030

EPA CompTox

DTXSID50191896


InChI Key	VUKJGAVIWMPOOJ-FOIQADDNSA-N
Smiles	NN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O
InChI	InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1

InChI Key

VUKJGAVIWMPOOJ-FOIQADDNSA-N

Smiles

NN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O

InChI

InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1

Property Name	Value
Molecular Formula	C21H18N4O4
Molecular Weight	390.13
AlogP	1.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	100.89
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H18N4O4

Molecular Weight

390.13

AlogP

1.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

100.89

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	385769-84-6
NORMAN SUSDAT
FDA SRS	FY501QO030
PubChem	10178467
ChemSpider	8353972.0

Resources

Reference

CAS NUMBER

385769-84-6

NORMAN SUSDAT

FDA SRS

FY501QO030

PubChem

10178467

ChemSpider

8353972.0

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

AMINOTADALAFIL

Structure

Physicochemical Descriptors

Cross References