EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7876IL7J2N
EPA CompTox	DTXSID90155033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7876IL7J2N

EPA CompTox

DTXSID90155033


InChI Key	OUCSEDFVYPBLLF-KAYWLYCHSA-N
Smiles	CC(C)c1n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c(c3ccc(F)cc3)c(c4ccccc4)c1C(=O)Nc5ccccc5
InChI	InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1

InChI Key

OUCSEDFVYPBLLF-KAYWLYCHSA-N

Smiles

CC(C)c1n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c(c3ccc(F)cc3)c(c4ccccc4)c1C(=O)Nc5ccccc5

InChI

InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1

Property Name	Value
Molecular Formula	C33H33F1N2O4
Molecular Weight	540.24
AlogP	7.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	84.05
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H33F1N2O4

Molecular Weight

540.24

AlogP

7.18

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

84.05

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	125995-03-1
NORMAN SUSDAT
FDA SRS	7876IL7J2N

Resources

Reference

CAS NUMBER

125995-03-1

NORMAN SUSDAT

FDA SRS

7876IL7J2N

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ATORVASTATIN LACTONE

Structure

Physicochemical Descriptors

Cross References