2-(phenylamino)cyclohexanol

ID: ALA2261807

Cas Number: 38382-30-8

PubChem CID: 10856300

Max Phase: Preclinical

Molecular Formula: C12H17NO

Molecular Weight: 191.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1CCCCC1Nc1ccccc1

Standard InChI:  InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2

Standard InChI Key:  ABSZYEUMTNJQPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.0954   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -4.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -4.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -2.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214   -3.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -4.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330   -4.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -3.4034    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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261807

   2-(PHENYLAMINO)CYCLOHEXANOL

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: 191.27

Molecular Weight (Monoisotopic): 191.1310

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.20

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

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