EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	455Y914AKK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

455Y914AKK


InChI Key	YCNTYPIGYVTFBO-UHFFFAOYSA-N
Smiles	CCCCCC(C)C(C)c1cc(O)c2c(OC(C)(C)C3=C2CCCS3)c1
InChI	InChI=1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3

InChI Key

YCNTYPIGYVTFBO-UHFFFAOYSA-N

Smiles

CCCCCC(C)C(C)c1cc(O)c2c(OC(C)(C)C3=C2CCCS3)c1

InChI

InChI=1S/C23H34O2S/c1-6-7-8-10-15(2)16(3)17-13-19(24)21-18-11-9-12-26-22(18)23(4,5)25-20(21)14-17/h13-16,24H,6-12H2,1-5H3

Property Name	Value
Molecular Formula	C23H34O2S1
Molecular Weight	374.23
AlogP	7.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.46
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H34O2S1

Molecular Weight

374.23

AlogP

7.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.46

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	50708-95-7
NORMAN SUSDAT
FDA SRS	455Y914AKK

Resources

Reference

CAS NUMBER

50708-95-7

NORMAN SUSDAT

FDA SRS

455Y914AKK

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

TINABINOL

Structure

Physicochemical Descriptors

Cross References