EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H1VG379J2X
EPA CompTox	DTXSID10870377

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H1VG379J2X

EPA CompTox

DTXSID10870377


InChI Key	UKOQVLAXCBRRGH-UHFFFAOYSA-N
Smiles	CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=NOC)cc3)o2)cc1
InChI	InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

InChI Key

UKOQVLAXCBRRGH-UHFFFAOYSA-N

Smiles

CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=NOC)cc3)o2)cc1

InChI

InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

Property Name	Value
Molecular Formula	C20H20N4O3
Molecular Weight	364.15
AlogP	3.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	108.36
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H20N4O3

Molecular Weight

364.15

AlogP

3.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

108.36

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	186953-56-0
NORMAN SUSDAT
FDA SRS	H1VG379J2X

Resources

Reference

CAS NUMBER

186953-56-0

NORMAN SUSDAT

FDA SRS

H1VG379J2X

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...

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Last update: Monday, 3 November 2025

PAFURAMIDINE

Structure

Physicochemical Descriptors

Cross References