| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096661
Max Phase: Preclinical
Molecular Formula: C9H16
Molecular Weight: 124.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(C)(C)[C@@H](C)C1
Standard InChI: InChI=1S/C9H16/c1-7-5-8(2)9(3,4)6-7/h6,8H,5H2,1-4H3/t8-/m0/s1
Standard InChI Key: JDGFBHRHZOMXLB-QMMMGPOBSA-N
Associated Targets(Human)
N9 414 Activities
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: 124.23 | Molecular Weight (Monoisotopic): 124.1252 | AlogP: 3.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.44 | Np Likeness Score: 1.86 |
References
| 1. Zhou D, Wei H, Jiang Z, Li X, Jiao K, Jia X, Hou Y, Li N.. (2017) Natural potential neuroinflammatory inhibitors from Alhagi sparsifolia Shap., 27 (4): [PMID:28073678] [10.1016/j.bmcl.2016.12.075] |
Source
Source(1):