EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Metabolites
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals ; Human Metabolites

Molecule Category

Free-form


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


InChI Key	UWHPUMRASBVSQY-AEFFLSMTSA-N
Smiles	O[C@H](CNCc1ccccc1)[C@@H]1CCc2cc(F)ccc2O1
InChI	InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1

InChI Key

UWHPUMRASBVSQY-AEFFLSMTSA-N

Smiles

O[C@H](CNCc1ccccc1)[C@@H]1CCc2cc(F)ccc2O1

InChI

InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1

Property Name	Value
Molecular Formula	C18H20F1N1O2
Molecular Weight	301.15
AlogP	2.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	41.49
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H20F1N1O2

Molecular Weight

301.15

AlogP

2.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

41.49

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1030385-16-0
NORMAN SUSDAT
PubChem	20575860
ChemSpider	19201146.0

Resources

Reference

CAS NUMBER

1030385-16-0

NORMAN SUSDAT

PubChem

20575860

ChemSpider

19201146.0


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).

(1R)-2-(BENZYLAMINO)-1-[(2S)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL]ETHANOL

Structure

Physicochemical Descriptors

Cross References