ID: ALA21531

Max Phase: Preclinical

Molecular Formula: C6H13NO

Molecular Weight: 115.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCCC(O)C1

Standard InChI:  InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3

Standard InChI Key:  UKANCZCEGQDKGF-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: 115.18

Molecular Weight (Monoisotopic): 115.0997

AlogP: 0.07

#Rotatable Bonds: 0

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: 9.18

CX LogP: -0.03

CX LogD: -1.81

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.48

Np Likeness Score: 0.10

References

1. Sloan JW, Martin WR, Hook R, Hernandez J..  (1985)  Structure-activity relationships of some pyridine, piperidine, and pyrrolidine analogues for enhancing and inhibiting the binding of (+/-)-[3H]nicotine to the rat brain P2 preparation.,  28  (9): [PMID:4032427] [10.1021/jm00147a021]

2. Bollenbach M,Ortega M,Orman M,Drennan CL,Balskus EP.  (2020)  Discovery of a Cyclic Choline Analog That Inhibits Anaerobic Choline Metabolism by Human Gut Bacteria.,  11  (10): [PMID:33062182] [10.1021/acsmedchemlett.0c00005]

Source

Source(1):

• Scientific Literature