EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70436296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70436296


InChI Key	NPPZOMYSGNZDKY-UHFFFAOYSA-N
Smiles	CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)-c1ccccc1
InChI	InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)

InChI Key

NPPZOMYSGNZDKY-UHFFFAOYSA-N

Smiles

CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)-c1ccccc1

InChI

InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)

Property Name	Value
Molecular Formula	C40H47F1N2O5
Molecular Weight	654.35
AlogP	9.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	82.28
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C40H47F1N2O5

Molecular Weight

654.35

AlogP

9.75

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

82.28

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	125971-95-1
NORMAN SUSDAT
PubChem	4080467
ChemSpider	3295246.0

Resources

Reference

CAS NUMBER

125971-95-1

NORMAN SUSDAT

PubChem

4080467

ChemSpider

3295246.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TERT-BUTYL [(4R,6R)-6-{2-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-(PROPAN-2-YL)-1H-PYRROL-1-YL]ETHYL}-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE

Structure

Physicochemical Descriptors

Cross References