1,2-Diethyl-3,4-dimethylbenzene
| Internal ID | 3fef35e2-16a1-47ae-9a0d-ab1bb700868e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes |
| IUPAC Name | 1,2-diethyl-3,4-dimethylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18/c1-5-11-8-7-9(3)10(4)12(11)6-2/h7-8H,5-6H2,1-4H3 |
| InChI Key | FAWZMJHFENIDPI-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C12H18 |
| Molecular Weight | 162.27 g/mol |
| Exact Mass | 162.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| diethyl xylene |
| Benzene, 1,2-diethyl-3,4-dimethyl- |
| 28013-18-5 |
| DTXSID40343529 |
| FAWZMJHFENIDPI-UHFFFAOYSA-N |
| 1,2-Diethyl-3,4-dimethylbenzene # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.9663 | 96.63% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4801 | 48.01% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8392 | 83.92% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.9588 | 95.88% |
| CYP3A4 substrate | - | 0.7467 | 74.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3634 | 36.34% |
| CYP3A4 inhibition | - | 0.9087 | 90.87% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.5418 | 54.18% |
| CYP2C8 inhibition | - | 0.8935 | 89.35% |
| CYP inhibitory promiscuity | + | 0.5503 | 55.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.4401 | 44.01% |
| Eye corrosion | + | 0.7344 | 73.44% |
| Eye irritation | + | 0.8520 | 85.20% |
| Skin irritation | + | 0.8233 | 82.33% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4192 | 41.92% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.9318 | 93.18% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8145 | 81.45% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6102 | 61.02% |
| Acute Oral Toxicity (c) | III | 0.7863 | 78.63% |
| Estrogen receptor binding | - | 0.9645 | 96.45% |
| Androgen receptor binding | - | 0.5769 | 57.69% |
| Thyroid receptor binding | - | 0.8445 | 84.45% |
| Glucocorticoid receptor binding | - | 0.8960 | 89.60% |
| Aromatase binding | - | 0.8924 | 89.24% |
| PPAR gamma | - | 0.9141 | 91.41% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.86% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.00% | 93.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.86% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 590292 |
| LOTUS | LTS0065940 |
| wikiData | Q82114894 |