EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	4548UM725F
EPA CompTox	DTXSID4034601

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

4548UM725F

EPA CompTox

DTXSID4034601


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


InChI Key	RYAUSSKQMZRMAI-ALOPSCKCSA-N
Smiles	CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C
InChI	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

InChI Key

RYAUSSKQMZRMAI-ALOPSCKCSA-N

Smiles

CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

InChI

InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

Property Name	Value
Molecular Formula	C20H33NO
Molecular Weight	303.26
AlogP	4.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	12.47
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H33NO

Molecular Weight

303.26

AlogP

4.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

12.47

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	67564-91-4
NORMAN SUSDAT
FDA SRS	4548UM725F
PubChem	93365

Resources

Reference

CAS NUMBER

67564-91-4

NORMAN SUSDAT

FDA SRS

4548UM725F

PubChem

93365


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).

(2R,6S)-FENPROPIMORPH

Structure

Physicochemical Descriptors

Cross References