ID: ALA2135887
Max Phase: Preclinical
Molecular Formula: C10H12O2
Molecular Weight: 164.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC=Cc1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
Standard InChI Key: BJIOGJUNALELMI-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 164.20 | Molecular Weight (Monoisotopic): 164.0837 | AlogP: 2.43 | #Rotatable Bonds: 2 |
| 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: 10.01 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.73 | Np Likeness Score: 1.11 |
| 1. PubChem BioAssay data set, |
| 2. Kim EH, Kim HK, Ahn YJ.. (2003) Acaricidal activity of clove bud oil compounds against Dermatophagoides farinae and Dermatophagoides pteronyssinus (Acari: Pyroglyphidae)., 51 (4): [PMID:12568544] [10.1021/jf0208278] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
Source(2):
