| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P-XYLENE
ID: ALA31561
Max Phase: Preclinical
Molecular Formula: C8H10
Molecular Weight: 106.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Para-xylene
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(C)cc1
Standard InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Standard InChI Key: URLKBWYHVLBVBO-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lymphoblastoid cell 5959 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peroxisome proliferator-activated receptor gamma 15191 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysozyme 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 106.17 | Molecular Weight (Monoisotopic): 106.0783 | AlogP: 2.30 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.48 | Np Likeness Score: -0.54 |
References
| 1. Stiefl N, Baumann K.. (2003) Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique., 46 (8): [PMID:12672239] [10.1021/jm021077w] |
| 2. Cardozo MG, Iimura Y, Sugimoto H, Yamanishi Y, Hopfinger AJ.. (1992) QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase., 35 (3): [PMID:1738151] [10.1021/jm00081a022] |
| 3. Graves AP, Brenk R, Shoichet BK.. (2005) Decoys for docking., 48 (11): [PMID:15916423] [10.1021/jm0491187] |
| 4. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A.. (2009) Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins., 17 (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040] |
| 5. PubChem BioAssay data set, |
| 6. Toropov AA, Toropova AP, Raska I.. (2008) QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES., 43 (4): [PMID:17629592] [10.1016/j.ejmech.2007.05.007] |
| 7. Merski M, Shoichet BK.. (2013) The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition., 56 (7): [PMID:23473072] [10.1021/jm301823g] |
| 8. PubChem BioAssay data set, |
| 9. Yalkowsky SH, Valvani SC.. (1976) Partition coefficients and surface areas of some alkylbenzenes., 19 (5): [PMID:1271417] [10.1021/jm00227a031] |
| 10. Zafrani Y, Sod-Moriah G, Yeffet D, Berliner A, Amir D, Marciano D, Elias S, Katalan S, Ashkenazi N, Madmon M, Gershonov E, Saphier S.. (2019) CF2H, a Functional Group-Dependent Hydrogen-Bond Donor: Is It a More or Less Lipophilic Bioisostere of OH, SH, and CH3?, 62 (11): [PMID:31091098] [10.1021/acs.jmedchem.9b00604] |
Source
Source(2):