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ID: ALA90100
Max Phase: Preclinical
Molecular Formula: C8H10O
Molecular Weight: 122.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): P-Tolyl-Methanol
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(CO)cc1
Standard InChI: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Standard InChI Key: KMTDMTZBNYGUNX-UHFFFAOYSA-N
Associated Targets(Human)
Androgen Receptor 11781 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Helicobacter pylori 3113 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aryl sulfotransferase 136 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 122.17 | Molecular Weight (Monoisotopic): 122.0732 | AlogP: 1.49 | #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: | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.60 | Np Likeness Score: -0.02 |
References
| 1. Cheng N, Xie JS, Zhang MY, Shu C, Zhu DX.. (2003) A specific anti-Helicobacter pylori agent NE2001: synthesis and its effect on the growth of H. pylori., 13 (16): [PMID:12873498] [10.1016/s0960-894x(03)00547-x] |
| 2. Sharma V, Duffel MW.. (2002) Comparative molecular field analysis of substrates for an aryl sulfotransferase based on catalytic mechanism and protein homology modeling., 45 (25): [PMID:12459019] [10.1021/jm010481c] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. Stéen EJL, Nyberg N, Lehel S, Andersen VL, Di Pilato P, Knudsen GM, Kristensen JL, Herth MM.. (2017) Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices., 27 (2): [PMID:27908763] [10.1016/j.bmcl.2016.11.048] |
Source
Source(2):