EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


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


InChI Key	BSFNGLVBIRYOKZ-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1cc(C(C)(C)CC)cc(N2Nc3ccccc3N2)c1O
InChI	InChI=1S/C22H31N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,23-24,26H,7-8H2,1-6H3

InChI Key

BSFNGLVBIRYOKZ-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1cc(C(C)(C)CC)cc(N2Nc3ccccc3N2)c1O

InChI

InChI=1S/C22H31N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,23-24,26H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C22H31N3O
Molecular Weight	353.25
AlogP	5.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	47.53
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H31N3O

Molecular Weight

353.25

AlogP

5.94

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

47.53

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
NORMAN SUSDAT
PubChem	23579720
ChemSpider	19772163.0

Resources

Reference

NORMAN SUSDAT

PubChem

23579720

ChemSpider

19772163.0


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).

1,3-DIHYDRO-2-[2-HYDROXY-3,5-DI-TERT-PENTYLPHENYL]-2H-BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References