2-(4-Cyclohexylphenyl)-4-methylmorpholin-2-ol hydrobromide

ID: ALA3623677

PubChem CID: 122192683

Max Phase: Preclinical

Molecular Formula: C17H26BrNO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CN1CCOC(O)(c2ccc(C3CCCCC3)cc2)C1

Standard InChI:  InChI=1S/C17H25NO2.BrH/c1-18-11-12-20-17(19,13-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14;/h7-10,14,19H,2-6,11-13H2,1H3;1H

Standard InChI Key:  FVLCHQJXUCEVTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.0632   -3.3641    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -5.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -9.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -9.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -8.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -7.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  6  1  0
  5  9  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  7 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 16  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 32.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.99

CX Basic pKa: 6.41

CX LogP: 3.68

CX LogD: 3.64

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: 0.22

References

1. Ladopoulou EM, Matralis AN, Nikitakis A, Kourounakis AP..  (2015)  Antihyperlipidemic morpholine derivatives with antioxidant activity: An investigation of the aromatic substitution.,  23  (21): [PMID:26433631] [10.1016/j.bmc.2015.09.034]

Source

Source(1):

• Scientific Literature