4-(2-Aminoethyl)tricyclo[4.3.1.0]decan-4-ol

ID: ALA1275697

PubChem CID: 52943526

Max Phase: Preclinical

Molecular Formula: C12H21NO

Molecular Weight: 195.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC1(O)CC2CC3CC(C2)C1C3

Standard InChI:  InChI=1S/C12H21NO/c13-2-1-12(14)7-9-3-8-4-10(5-9)11(12)6-8/h8-11,14H,1-7,13H2

Standard InChI Key:  IOSWNQSWIDISOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   14.7927  -10.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4340   -9.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5972  -10.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453  -10.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499  -10.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8932   -9.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945   -9.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1511   -8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4295   -9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8990   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5625   -8.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7333   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5315   -8.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113   -7.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  7 10  1  0
  8 11  1  0
  1  2  1  0
  8 12  1  0
  1  3  1  0
 12 13  1  0
  2  4  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1275697

   4-(2-Aminoethyl)tricyclo[4.3.1.03,8]decan-4-ol

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: 195.31

Molecular Weight (Monoisotopic): 195.1623

AlogP: 1.52

#Rotatable Bonds: 2

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.82

CX LogP: 0.77

CX LogD: -1.56

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: 1.20

References

1. Zoidis G, Kolocouris N, Kelly JM, Prathalingam SR, Naesens L, De Clercq E..  (2010)  Design and synthesis of bioactive adamantanaminoalcohols and adamantanamines.,  45  (11): [PMID:20805012] [10.1016/j.ejmech.2010.08.009]

Source

Source(1):

• Scientific Literature