General Information of the Compound
Compound ID
CP0535513
Compound Name
(+/-)-1-((1-Methyl-1-[4-(methyloxy)phenyl]ethyl)amino)-3-(phenyloxy)-2-propanol
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Structure
Formula
C19H25NO3
Molecular Weight
315.413
Canonical SMILES
COc1ccc(cc1)C(C)(C)NCC(O)COc1ccccc1
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InChI
InChI=1S/C19H25NO3/c1-19(2,15-9-11-17(22-3)12-10-15)20-13-16(21)14-23-18-7-5-4-6-8-18/h4-12,16,20-21H,13-14H2,1-3H3
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InChIKey
JGCZHVWQVJRDGT-UHFFFAOYSA-N
Physicochemical Property
logP
2.9598
Rotatable Bonds
8
Heavy Atom Count
23
Polar Areas
50.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44186385
SID: 85181778
ChEMBL ID
CHEMBL483079
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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   LI
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