General Information of the Compound
Compound ID
CP0212719
Compound Name
(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine
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Structure
Formula
C20H33NO
Molecular Weight
303.49
Canonical SMILES
CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
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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+
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InChIKey
RYAUSSKQMZRMAI-ALOPSCKCSA-N
CAS
67564-91-4
76492-89-2
Physicochemical Property
logP
4.2719
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 93365
SID: 16923654
ChEMBL ID
CHEMBL372700
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: PT04903, Sigma intracellular receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  1
1
Ki = 854 nM
   TI
   LI
   LO
   TS