EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44AXY5VE90

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44AXY5VE90


InChI Key	XZEUAXYWNKYKPL-URLMMPGGSA-N
Smiles	COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4
InChI	InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1

InChI Key

XZEUAXYWNKYKPL-URLMMPGGSA-N

Smiles

COc1ccc2[C@@H]([C@@H](c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4

InChI

InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1

Property Name	Value
Molecular Formula	C30H35N1O3
Molecular Weight	457.26
AlogP	6.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	30.93
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H35N1O3

Molecular Weight

457.26

AlogP

6.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

30.93

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	78994-24-8
NORMAN SUSDAT
FDA SRS	44AXY5VE90

Resources

Reference

CAS NUMBER

78994-24-8

NORMAN SUSDAT

FDA SRS

44AXY5VE90

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

ORMELOXIFENE

Structure

Physicochemical Descriptors

Cross References