EcoDrugPlus


Synonyms	DuP-654
Molecule Category	Free-form
UNII	96251IH9OJ
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

DuP-654

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	CZTSOXCSVFEFIK-UHFFFAOYSA-N
Smiles	Oc1c(Cc2ccccc2)ccc3ccccc13
InChI	InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2

InChI Key

CZTSOXCSVFEFIK-UHFFFAOYSA-N

Smiles

Oc1c(Cc2ccccc2)ccc3ccccc13

InChI

InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2

Property Name	Value
Molecular Formula	C17H14O
Molecular Weight	234.29
AlogP	4.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H14O

Molecular Weight

234.29

AlogP

4.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	19	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	19	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

Resources	Reference
CAS NUMBER	36441-32-4
ChEMBL	CHEMBL85000
FDA SRS	96251IH9OJ
PubChem	160268
SureChEMBL	SCHEMBL664782
ZINC	ZINC01485058

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

2-BENZYLNAPHTHALEN-1-OL

Structure

Physicochemical Descriptors

Pharmacology

Cross References