ID: ALA2271408
Max Phase: Preclinical
Molecular Formula: C9H13NO2
Molecular Weight: 167.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(C#N)OC(=O)C(C)(C)C
Standard InChI: InChI=1S/C9H13NO2/c1-5-7(6-10)12-8(11)9(2,3)4/h5,7H,1H2,2-4H3
Standard InChI Key: AXPLNBQLPDERGQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 167.21 | Molecular Weight (Monoisotopic): 167.0946 | AlogP: 1.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.46 | Np Likeness Score: 0.47 |
| 1. Park DS, Grodnitzky JA, Coats JR.. (2002) QSAR evaluation of cyanohydrins' fumigation toxicity to house fly (Musca domestica) and lesser grain borer (Rhyzopertha dominica)., 50 (20): [PMID:12236687] [10.1021/jf020361t] |
Source(1):
