EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9T49W8GAX6
EPA CompTox	DTXSID10197970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9T49W8GAX6

EPA CompTox

DTXSID10197970


InChI Key	NFSWSZIPXJAYLR-GASCZTMLSA-N
Smiles	CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1
InChI	InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+

InChI Key

NFSWSZIPXJAYLR-GASCZTMLSA-N

Smiles

CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1

InChI

InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+

Property Name	Value
Molecular Formula	C23H32N6O4S1
Molecular Weight	488.22
AlogP	2.05
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	122.21
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H32N6O4S1

Molecular Weight

488.22

AlogP

2.05

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

122.21

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	496835-35-9
NORMAN SUSDAT
FDA SRS	9T49W8GAX6
PubChem	10141109
ChemSpider	8316620.0

Resources

Reference

CAS NUMBER

496835-35-9

NORMAN SUSDAT

FDA SRS

9T49W8GAX6

PubChem

10141109

ChemSpider

8316620.0

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

METHISOSILDENAFIL

Structure

Physicochemical Descriptors

Cross References