EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00192257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00192257


InChI Key	LVMDQTKLLVECJT-FYVXYBBASA-N
Smiles	CC(C)(C)CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI	InChI=1S/C25H38O3/c1-23(2,3)15-22(27)28-21-9-8-19-18-7-6-16-14-17(26)10-12-24(16,4)20(18)11-13-25(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20+,21-,24-,25+/m1/s1

InChI Key

LVMDQTKLLVECJT-FYVXYBBASA-N

Smiles

CC(C)(C)CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI

InChI=1S/C25H38O3/c1-23(2,3)15-22(27)28-21-9-8-19-18-7-6-16-14-17(26)10-12-24(16,4)20(18)11-13-25(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20+,21-,24-,25+/m1/s1

Property Name	Value
Molecular Formula	C25H38O3
Molecular Weight	386.28
AlogP	5.87
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H38O3

Molecular Weight

386.28

AlogP

5.87

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	38965-27-4
NORMAN SUSDAT
PubChem	56842614
ChemSpider	21230166.0

Resources

Reference

CAS NUMBER

38965-27-4

NORMAN SUSDAT

PubChem

56842614

ChemSpider

21230166.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

17BETA-HYDROXYANDROST-4-EN-3-ONE 3,3-DIMETHYLBUTYRATE

Structure

Physicochemical Descriptors

Cross References