ID: ALA278137

Max Phase: Preclinical

Molecular Formula: C11H21NO

Molecular Weight: 183.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CCCCC1N1CCCCC1

Standard InChI:  InChI=1S/C11H21NO/c13-11-7-3-2-6-10(11)12-8-4-1-5-9-12/h10-11,13H,1-9H2

Standard InChI Key:  UXCABTUQGBBPPF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 183.29

Molecular Weight (Monoisotopic): 183.1623

AlogP: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.23

CX LogP: 1.76

CX LogD: -0.98

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: 0.42

References

1. Rogers GA, Parsons SM, Anderson DC, Nilsson LM, Bahr BA, Kornreich WD, Kaufman R, Jacobs RS, Kirtman B..  (1989)  Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogues of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol).,  32  (6): [PMID:2724295] [10.1021/jm00126a013]

2. 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