ID: ALA1231861
Max Phase: Preclinical
Molecular Formula: C4H7NO
Molecular Weight: 85.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(O)C#N
Standard InChI: InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
Standard InChI Key: MWFMGBPGAXYFAR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 85.11 | Molecular Weight (Monoisotopic): 85.0528 | AlogP: 0.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 44.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: 0.02 | CX LogD: 0.02 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.43 | Np Likeness Score: -0.30 |
| 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] |
| 2. Park D, Coats JR. (2005) Mode of Action of Cyanohydrins in Insects, 30 (2): [10.1584/jpestics.30.99] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
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