EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	N6E193E020
EPA CompTox	DTXSID90241748

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

N6E193E020

EPA CompTox

DTXSID90241748


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


InChI Key	OGHNVEJMJSYVRP-QGZVFWFLSA-N
Smiles	COC1=CC=CC=C1OCCNC[C@@H](O)COC1=CC=CC2=C1C1=CC=CC=C1N2
InChI	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1

InChI Key

OGHNVEJMJSYVRP-QGZVFWFLSA-N

Smiles

COC1=CC=CC=C1OCCNC[C@@H](O)COC1=CC=CC2=C1C1=CC=CC=C1N2

InChI

InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1

Property Name	Value
Molecular Formula	C24H26N2O4
Molecular Weight	406.19
AlogP	3.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	75.74
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H26N2O4

Molecular Weight

406.19

AlogP

3.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

75.74

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	95093-99-5
NORMAN SUSDAT
FDA SRS	N6E193E020

Resources

Reference

CAS NUMBER

95093-99-5

NORMAN SUSDAT

FDA SRS

N6E193E020


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).

(R)-CARVEDILOL

Structure

Physicochemical Descriptors

Cross References