EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	27F71M186X
EPA CompTox	DTXSID401318301

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

27F71M186X

EPA CompTox

DTXSID401318301


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


InChI Key	AOOCSKCGZYCEJX-HKUMRIAESA-N
Smiles	C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
InChI	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1

InChI Key

AOOCSKCGZYCEJX-HKUMRIAESA-N

Smiles

C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O

InChI

InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1

Property Name	Value
Molecular Formula	C15H20N2O2
Molecular Weight	260.15
AlogP	0.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	45.47
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H20N2O2

Molecular Weight

260.15

AlogP

0.79

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

45.47

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	732-50-3
NORMAN SUSDAT
FDA SRS	27F71M186X
PubChem	15939858
ChemSpider	13082745.0

Resources

Reference

CAS NUMBER

732-50-3

NORMAN SUSDAT

FDA SRS

27F71M186X

PubChem

15939858

ChemSpider

13082745.0


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).

BAPTIFOLINE

Structure

Physicochemical Descriptors

Cross References