EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VFC6ZX3584
EPA CompTox	DTXSID3023421

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VFC6ZX3584

EPA CompTox

DTXSID3023421


InChI Key	MKPDWECBUAZOHP-AFYJWTTESA-N
Smiles	O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32)C
InChI	InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3

InChI Key

MKPDWECBUAZOHP-AFYJWTTESA-N

Smiles

O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C32)C

InChI

InChI=1/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3

Property Name	Value
Molecular Formula	C22H29FO5
Molecular Weight	392.2
AlogP	1.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.83
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H29FO5

Molecular Weight

392.2

AlogP

1.75

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.83

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	53-33-8
NORMAN SUSDAT
FDA SRS	VFC6ZX3584
PubChem	5875

Resources

Reference

CAS NUMBER

53-33-8

NORMAN SUSDAT

FDA SRS

VFC6ZX3584

PubChem

5875

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

PARAMETHASONE

Structure

Physicochemical Descriptors

Cross References