ID: ALA2288244
Chembl Id: CHEMBL2288244
PubChem CID: 76323864
Max Phase: Preclinical
Molecular Formula: C9H16O
Molecular Weight: 140.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@](C)(O)CC=C(C)C
Standard InChI: InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h5-6,10H,1,7H2,2-4H3/t9-/m1/s1
Standard InChI Key: GCIBXLKDWKQSNJ-SECBINFHSA-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 |
|---|
| Molecular Weight: 140.23 | Molecular Weight (Monoisotopic): 140.1201 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.60 | Np Likeness Score: 2.39 |
| 1. Abdelgaleil SAM. (2010) Molluscicidal and insecticidal potential of monoterpenes on the white garden snail, Theba pisana (Muller) and the cotton leafworm, Spodoptera littoralis (Boisduval), 45 (3): [10.1303/aez.2010.425] |
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