3-METHOXYPHENYLACETONITRILE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PACGLQCRGWFBJH-UHFFFAOYSA-N
Smiles	COc1ccc(CC#N)cc1
InChI	InChI=1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H9NO
Molecular Weight	147.17
AlogP	1.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	33.01
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 1 mg/ml after 24 hr	Pythium irregulare	71.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.75 mg/ml after 24 hr	Pythium irregulare	17.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.5 mg/ml after 24 hr	Pythium irregulare	0.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.3 mg/ml after 24 hr	Pythium irregulare	0.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.15 mg/ml after 24 hr	Pythium irregulare	0.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.05 mg/ml after 24 hr	Pythium irregulare	0.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter after 24 hr	Pythium irregulare	850.0 ug.mL-1
Antiparasitic activity against Pythium irregulare assessed as culture diameter at <= 0.3 mg/ml after 24 hr	Pythium irregulare	None
Antiparasitic activity against Meloidogyne hapla J2 assessed as larvicidal activity for 24 hr measured after replacement with water	Meloidogyne hapla	221.0 ug.mL-1
Antiparasitic activity against Meloidogyne hapla J2 assessed as larvicidal activity after 24 hr	Meloidogyne hapla	97.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2228958
PubChem	66031
SureChEMBL	SCHEMBL103029
ZINC	ZINC00157051

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).