| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908229
Max Phase: Preclinical
Molecular Formula: C8H14O
Molecular Weight: 126.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC(C)OC(C)(C)C
Standard InChI: InChI=1S/C8H14O/c1-6-7(2)9-8(3,4)5/h1,7H,2-5H3
Standard InChI Key: FIQFHOBKZSUGLM-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome P450 2B4 31 Activities
Cytochrome P450 2E1 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 126.20 | Molecular Weight (Monoisotopic): 126.1045 | AlogP: 1.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.49 | Np Likeness Score: 0.29 |
References
| 1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
Source
Source(1):