ID: ALA1231491

Max Phase: Preclinical

Molecular Formula: C5H12NO+

Molecular Weight: 102.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(C)CC=O

Standard InChI:  InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

Standard InChI Key:  SXKNCCSPZDCRFD-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: 102.16

Molecular Weight (Monoisotopic): 102.0913

AlogP: -0.11

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -4.65

CX LogD: -4.65

Aromatic Rings: 0

Heavy Atoms: 7

QED Weighted: 0.35

Np Likeness Score: 0.93

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Gabr, Moustafa T., Machalz, David, Pach, Szymon, Wolber, Gerhard.  (2020)  A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota,  11  (12.0): [PMID:34095847] [10.1039/d0md00218f]

4. 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(2):

• Scientific Literature
• PubChem BioAssays