| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2424837
Max Phase: Preclinical
Molecular Formula: C10H13BrO
Molecular Weight: 229.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)c(O)c1Br
Standard InChI: InChI=1S/C10H13BrO/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,12H,1-3H3
Standard InChI Key: UZVUSORDFOESJG-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Klebsiella aerogenes 4963 Activities
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Streptococcus mutans 2687 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 229.12 | Molecular Weight (Monoisotopic): 228.0150 | AlogP: 3.59 | #Rotatable Bonds: 1 |
| 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: 8.78 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.18 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.78 | Np Likeness Score: 0.35 |
References
| 1. Kaur R, Darokar MP, Chattopadhyay SK, Krishna V, Ahmad A. (2013) Synthesis of halogenated derivatives of thymol and their antimicrobial activities, [10.1007/s00044-013-0809-8] |
Source
Source(1):