EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID60168958

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID60168958


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


InChI Key	FRYYNPIESGDSLC-UHFFFAOYSA-N
Smiles	CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O
InChI	InChI=1S/C23H16O6.C20H23N/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-12H,7,13-15H2,1-2H3

InChI Key

FRYYNPIESGDSLC-UHFFFAOYSA-N

Smiles

CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O

InChI

InChI=1S/C23H16O6.C20H23N/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-12H,7,13-15H2,1-2H3

Property Name	Value
Molecular Formula	C43H39NO6
Molecular Weight	665.28
AlogP	8.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	118.3
Molecular species	None
Aromatic Rings	6.0
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C43H39NO6

Molecular Weight

665.28

AlogP

8.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

118.3

Molecular species

None

Aromatic Rings

6.0

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	17086-03-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

17086-03-2

NORMAN SUSDAT


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).

AMITRIPTYLINE EMBONATE

Structure

Physicochemical Descriptors

Cross References