ID: ALA3706475
Max Phase: Preclinical
Molecular Formula: C4H6O2S
Molecular Weight: 118.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1C=CSC1O
Standard InChI: InChI=1S/C4H6O2S/c5-3-1-2-7-4(3)6/h1-6H
Standard InChI Key: ZJGSTRSVRLYTFZ-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: 118.16 | Molecular Weight (Monoisotopic): 118.0089 | AlogP: -0.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.47 | Np Likeness Score: 1.51 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):