2-morpholinocyclohexanol

ID: ALA2261808

Cas Number: 99176-18-8

PubChem CID: 13816595

Max Phase: Preclinical

Molecular Formula: C10H19NO2

Molecular Weight: 185.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CCCCC1N1CCOCC1

Standard InChI:  InChI=1S/C10H19NO2/c12-10-4-2-1-3-9(10)11-5-7-13-8-6-11/h9-10,12H,1-8H2

Standard InChI Key:  VRWZNEVHNNIRKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.1945   -9.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -9.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -9.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -9.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -8.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -8.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262   -8.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -7.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261808

   2-MORPHOLINOCYCLOHEXANOL

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: 185.27

Molecular Weight (Monoisotopic): 185.1416

AlogP: 0.62

#Rotatable Bonds: 1

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: ┄

CX Basic pKa: 8.00

CX LogP: 0.70

CX LogD: 0.00

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: 0.03

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature