EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VLI25L3F5D

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VLI25L3F5D


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


InChI Key	FKZXVOQEYXOXAD-PECGGXDUSA-N
Smiles	CC[C@H](C)COC(=O)C=CC1=CC=C(C=C1)N=CC1=CC=C(OC)C=C1
InChI	InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+/t17-/m0/s1

InChI Key

FKZXVOQEYXOXAD-PECGGXDUSA-N

Smiles

CC[C@H](C)COC(=O)C=CC1=CC=C(C=C1)N=CC1=CC=C(OC)C=C1

InChI

InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+/t17-/m0/s1

Property Name	Value
Molecular Formula	C22H25N1O3
Molecular Weight	351.18
AlogP	5.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	47.89
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H25N1O3

Molecular Weight

351.18

AlogP

5.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

8.0

Polar Surface Area

47.89

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	24140-30-5
NORMAN SUSDAT
FDA SRS	VLI25L3F5D

Resources

Reference

CAS NUMBER

24140-30-5

NORMAN SUSDAT

FDA SRS

VLI25L3F5D


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).

(+)-2-METHYLBUTYL-4-METHOXYBENZYLADINE-4'-AMINOCYANNATE

Structure

Physicochemical Descriptors

Cross References