EcoDrugPlus


Molecule Category	Free-form
UNII	71M43634R5
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 ...

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	VSECEWAIAJHRGJ-UHFFFAOYSA-N
Smiles	C1CC=C(N1)c2cccnc2
InChI	InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3-5,7,11H,2,6H2

InChI Key

VSECEWAIAJHRGJ-UHFFFAOYSA-N

Smiles

C1CC=C(N1)c2cccnc2

InChI

InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3-5,7,11H,2,6H2

Property Name	Value
Molecular Formula	C9H10N2
Molecular Weight	146.19
AlogP	0.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.92
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10N2

Molecular Weight

146.19

AlogP

0.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

24.92

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

11.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	350000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

350000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Apis mellifera	-	-	-	1270	-
Musca domestica	-	350000	-	1920	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Apis mellifera

1270

Musca domestica

350000

1920

Resources	Reference
ChEMBL	CHEMBL2286829
FDA SRS	71M43634R5
PubChem	68282
SureChEMBL	SCHEMBL1207625

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

DIHYDRONICOTYRINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References