ID: ALA3706483
Max Phase: Preclinical
Molecular Formula: C9H18N2O5
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCCO)(COC(N)=O)COC(N)=O
Standard InChI: InChI=1S/C9H18N2O5/c1-9(3-2-4-12,5-15-7(10)13)6-16-8(11)14/h12H,2-6H2,1H3,(H2,10,13)(H2,11,14)
Standard InChI Key: YBVFLXCJNNIRES-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 |
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: 234.25 | Molecular Weight (Monoisotopic): 234.1216 | AlogP: -0.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.51 | CX LogD: -0.51 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 0.72 |
References
| 1. FDA drug approval package for Carisoprodol, |
Source
Source(1):