EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9041152

Keyword(s):

Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9041152


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


InChI Key	SGTNSNPWRIOYBX-UHFFFAOYSA-N
Smiles	COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
InChI	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

InChI Key

SGTNSNPWRIOYBX-UHFFFAOYSA-N

Smiles

COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1

InChI

InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

Property Name	Value
Molecular Formula	C27H38N2O4
Molecular Weight	454.28
AlogP	5.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	63.95
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H38N2O4

Molecular Weight

454.28

AlogP

5.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

13.0

Polar Surface Area

63.95

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	52-53-9
NORMAN SUSDAT
PubChem	2520
ChemSpider	2425.0

Resources

Reference

CAS NUMBER

52-53-9

NORMAN SUSDAT

PubChem

2520

ChemSpider

2425.0


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).

(+/-)-VERAPAMIL

Structure

Physicochemical Descriptors

Cross References