EcoDrugPlus


Molecule Category	Salt-form
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

Salt-form

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


InChI Key	JBVHBSQGJSWQHW-UHFFFAOYSA-N
Smiles	CNC(C)COc1cccc(Oc2ccccc2)c1.OC(=O)C(=O)O
InChI	InChI=1S/C16H19NO2.C2H2O4/c1-13(17-2)12-18-15-9-6-10-16(11-15)19-14-7-4-3-5-8-14;3-1(4)2(5)6/h3-11,13,17H,12H2,1-2H3;(H,3,4)(H,5,6)

InChI Key

JBVHBSQGJSWQHW-UHFFFAOYSA-N

Smiles

CNC(C)COc1cccc(Oc2ccccc2)c1.OC(=O)C(=O)O

InChI

InChI=1S/C16H19NO2.C2H2O4/c1-13(17-2)12-18-15-9-6-10-16(11-15)19-14-7-4-3-5-8-14;3-1(4)2(5)6/h3-11,13,17H,12H2,1-2H3;(H,3,4)(H,5,6)

Property Name	Value
Molecular Formula	C18H21NO6
Molecular Weight	347.36
AlogP	3.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	30.49
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H21NO6

Molecular Weight

347.36

AlogP

3.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

30.49

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL2260930
PubChem	76322957

Resources

Reference

ChEMBL

CHEMBL2260930

PubChem

76322957


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).

(+/-)-N-METHYL-1-(3-PHENOXYPHENOXY)PROPAN-2-AMINE OXALATE

Structure

Physicochemical Descriptors

Cross References