EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R2I5PI29CA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R2I5PI29CA


InChI Key	HUADITLKOCMHSB-AVQIMAJZSA-N
Smiles	CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4
InChI	InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1

InChI Key

HUADITLKOCMHSB-AVQIMAJZSA-N

Smiles

CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4

InChI

InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1

Property Name	Value
Molecular Formula	C35H38F2N8O4
Molecular Weight	672.3
AlogP	4.55
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	11.0
Polar Surface Area	104.7
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C35H38F2N8O4

Molecular Weight

672.3

AlogP

4.55

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

11.0

Polar Surface Area

104.7

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	110588-57-3
NORMAN SUSDAT
FDA SRS	R2I5PI29CA

Resources

Reference

CAS NUMBER

110588-57-3

NORMAN SUSDAT

FDA SRS

R2I5PI29CA

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

SAPERCONAZOLE

Structure

Physicochemical Descriptors

Cross References