ID: ALA3706465
Max Phase: Preclinical
Molecular Formula: C9H16NO2+
Molecular Weight: 170.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C9H16NO2/c1-10(2)6-3-5(11)4-7(10)9-8(6)12-9/h5-9,11H,3-4H2,1-2H3/q+1/t5-,6-,7+,8-,9+
Standard InChI Key: IHDIVGVZYGVCEG-ZFGVLOSHSA-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: 170.23 | Molecular Weight (Monoisotopic): 170.1176 | AlogP: -0.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 32.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.81 | CX LogD: -4.81 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.40 | Np Likeness Score: 1.66 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):