EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LZ9041E1BO

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LZ9041E1BO


InChI Key	JRXHLMMVJSXXHZ-UHFFFAOYSA-N
Smiles	COc1cc2C=CC(=O)Oc2cc1OCCCN3CCC(CC3)C(O)(c4ccc(F)cc4)c5ccc(F)cc5
InChI	InChI=1S/C31H31F2NO5/c1-37-28-19-21-3-12-30(35)39-27(21)20-29(28)38-18-2-15-34-16-13-24(14-17-34)31(36,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h3-12,19-20,24,36H,2,13-18H2,1H3

InChI Key

JRXHLMMVJSXXHZ-UHFFFAOYSA-N

Smiles

COc1cc2C=CC(=O)Oc2cc1OCCCN3CCC(CC3)C(O)(c4ccc(F)cc4)c5ccc(F)cc5

InChI

InChI=1S/C31H31F2NO5/c1-37-28-19-21-3-12-30(35)39-27(21)20-29(28)38-18-2-15-34-16-13-24(14-17-34)31(36,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h3-12,19-20,24,36H,2,13-18H2,1H3

Property Name	Value
Molecular Formula	C31H31F2N1O5
Molecular Weight	535.22
AlogP	5.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	72.14
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H31F2N1O5

Molecular Weight

535.22

AlogP

5.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

72.14

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	145574-90-9
NORMAN SUSDAT
FDA SRS	LZ9041E1BO

Resources

Reference

CAS NUMBER

145574-90-9

NORMAN SUSDAT

FDA SRS

LZ9041E1BO

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

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