3,5-DIMETHYLPHENYL METHYLCARBAMATE


UNII	S0Z6GJ0V0R
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	CVQODEWAPZVVBU-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cc(C)cc(C)c1
InChI	InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H13NO2
Molecular Weight	179.22
AlogP	2.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata	None	-0.29
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata after 48 hr	Cheumatopsyche	0.0589 ug.mL-1
Octanol-water partition coefficient, log KOW of the compound	None	2.3
Insecticidal activity against Daphnia magna after 48 hr	Daphnia magna	0.03 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2271132
FDA SRS	S0Z6GJ0V0R
PubChem	17563
SureChEMBL	SCHEMBL338080
ZINC	ZINC01667585

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).