NPs Basic Information
|
Name |
o-Xylene
|
| Molecular Formula | C8H10 | |
| IUPAC Name* |
1,2-xylene
|
|
| SMILES |
CC1=CC=CC=C1C
|
|
| InChI |
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
|
|
| InChIKey |
CTQNGGLPUBDAKN-UHFFFAOYSA-N
|
|
| Synonyms |
O-XYLENE; 1,2-Dimethylbenzene; 1,2-Xylene; 95-47-6; Ortho-Xylene; o-Xylol; Xylene; o-Methyltoluene; 2-Xylene; o-Dimethylbenzene; Benzene, 1,2-dimethyl-; 3,4-Xylene; o-Xylenes; 1,2-Dimethylbenzol; Xylene, o-; Dimethylbenzene; Benzene, o-dimethyl-; 2-Methyltoluene; NSC 60920; BENZENE,1,2-DIMETHYL; CHEMBL45005; CHEBI:28063; Z2474E14QP; MFCD00008519; NSC-60920; CCRIS 905; HSDB 134; EINECS 202-422-2; orthoxylene; UNII-Z2474E14QP; dimethyl benzene; dimethyl-benzene; AI3-08197; Xylenes ACS; Xylene, o-isomer; ORTHO XYLENE; 1,2-dimethyl-benzene; o-Xylene, HPLC Grade; DSSTox_CID_1807; O-XYLENE [MI]; 2-XYLENE [HSDB]; bmse000526; EC 202-422-2; DSSTox_RID_76340; o-Xylene, anhydrous, 97%; DSSTox_GSID_21807; 1,2-XYLOL; o-Xylene, analytical standard; o-Xylene, for HPLC, 98%; WLN: 1R B1; DTXSID3021807; o-Xylene, for synthesis, 98%; 188l; o-Xylene, Spectrophotometric Grade; ZINC968282; NSC60920; o-Xylene 10 microg/mL in Methanol; Tox21_200658; BDBM50008560; STL264206; o-Xylene 100 microg/mL in Methanol; AKOS000269058; o-Xylene, reagent grade, >=98.0%; CAS-95-47-6; NCGC00091662-01; NCGC00091662-02; NCGC00091662-03; NCGC00258212-01; o-Xylene, spectrophotometric grade, 98%; 68411-84-7; BS-20678; o-Xylene [UN1307] [Flammable liquid]; o-Xylene, SAJ special grade, >=98.5%; FT-0645147; FT-0688168; S0650; X0012; EN300-25617; o-Xylene, puriss. p.a., >=99.0% (GC); C07212; Q2988108; F1908-0112; Z212053190; o-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material; Xy
|
|
| CAS | 95-47-6 | |
| PubChem CID | 7237 | |
| ChEMBL ID | CHEMBL45005 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 106.16 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.245 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.103 |
| 30% Bioavailability (F30%): | 0.124 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 89.00% |
| Volume Distribution (VD): | 2.662 | Fu: | 11.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.761 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.192 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.907 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.443 |
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ADMET: Excretion
| Clearance (CL): | 10.483 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.055 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.434 | Carcinogencity: | 0.702 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.997 |
| Respiratory Toxicity: | 0.039 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000028 |  |
0.571 | D0X0RI |  |
0.390 | ||
| ENC000407 |  |
0.567 | D01PJR |  |
0.372 | ||
| ENC000364 |  |
0.533 | D0T3NY |  |
0.370 | ||
| ENC000365 |  |
0.531 | D06LYG |  |
0.347 | ||
| ENC000408 |  |
0.516 | D0U0RZ |  |
0.333 | ||
| ENC001334 |  |
0.485 | D05FTJ |  |
0.333 | ||
| ENC000917 |  |
0.471 | D02YYF |  |
0.326 | ||
| ENC000064 |  |
0.448 | D0P6UB |  |
0.325 | ||
| ENC000614 |  |
0.438 | D07HBX |  |
0.324 | ||
| ENC000180 |  |
0.438 | D05OIS |  |
0.324 | ||