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MECETRONIUM
ID: ALA1550879
Max Phase: Phase
Molecular Formula: C20H44N+
Molecular Weight: 298.58
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (7): Cetyl ethyldimonium | Cetyl ethyldimonium cation | Cetyl ethyldimonium ion | Cetyldimethylethylammonium cation | Cetyldimethylethylammonium ion | Mecetronium cation | Mecetronium ion
Synonyms from Alternative Forms(7):
Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC
Standard InChI: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1
Standard InChI Key: VCAVAURZPNANDQ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 298.58 | Molecular Weight (Monoisotopic): 298.3468 | AlogP: 6.56 | #Rotatable Bonds: 16 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.22 | Np Likeness Score: 0.30 |
References
| 1. PubChem BioAssay data set, |
