ID: ALA2447944
Chembl Id: CHEMBL2447944
Cas Number: 80783-53-5
PubChem CID: 5056739
Product Number: T349688
Max Phase: Preclinical
Molecular Formula: C7H16O2
Molecular Weight: 132.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OCCCO
Standard InChI: InChI=1S/C7H16O2/c1-7(2,3)9-6-4-5-8/h8H,4-6H2,1-3H3
Standard InChI Key: GHTWMSKPKHLXPE-UHFFFAOYSA-N
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 132.20 | Molecular Weight (Monoisotopic): 132.1150 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.58 | Np Likeness Score: 0.41 |
| 1. Unpublished dataset, |
Source(1):
