EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9O92HYT6I
EPA CompTox	DTXSID401017163

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9O92HYT6I

EPA CompTox

DTXSID401017163


InChI Key	WDTAYDBPNYFWDR-WOJBJXKFSA-N
Smiles	COc1cccc2OC[C@H]3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)C[C@H]3c12
InChI	InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1

InChI Key

WDTAYDBPNYFWDR-WOJBJXKFSA-N

Smiles

COc1cccc2OC[C@H]3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)C[C@H]3c12

InChI

InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1

Property Name	Value
Molecular Formula	C30H29N5O4S1
Molecular Weight	555.19
AlogP	4.67
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	102.6
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H29N5O4S1

Molecular Weight

555.19

AlogP

4.67

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

102.6

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	208993-54-8
NORMAN SUSDAT
FDA SRS	W9O92HYT6I

Resources

Reference

CAS NUMBER

208993-54-8

NORMAN SUSDAT

FDA SRS

W9O92HYT6I

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

FIDUXOSIN

Structure

Physicochemical Descriptors

Cross References