3,5-Diethyltoluene
| Internal ID | 0eb140f7-d322-4f68-ad2c-6ffd3c0f04a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | 1,3-diethyl-5-methylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3 |
| InChI Key | HILAULICMJUOLK-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C11H16 |
| Molecular Weight | 148.24 g/mol |
| Exact Mass | 148.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1,3-DIETHYL-5-METHYLBENZENE |
| 2050-24-0 |
| Benzene, 1,3-diethyl-5-methyl- |
| Toluene, 3,5-diethyl- |
| 1-Methyl-3,5-diethylbenzene |
| UNII-FKS4AY3P83 |
| EINECS 218-086-5 |
| FKS4AY3P83 |
| NSC 62141 |
| NSC-62141 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9574 | 95.74% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.5713 | 57.13% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7557 | 75.57% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.9781 | 97.81% |
| CYP3A4 substrate | - | 0.7745 | 77.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3634 | 36.34% |
| CYP3A4 inhibition | - | 0.9580 | 95.80% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.9218 | 92.18% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.7749 | 77.49% |
| CYP2C8 inhibition | - | 0.9193 | 91.93% |
| CYP inhibitory promiscuity | - | 0.5983 | 59.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5681 | 56.81% |
| Carcinogenicity (trinary) | Warning | 0.5049 | 50.49% |
| Eye corrosion | + | 0.9597 | 95.97% |
| Eye irritation | + | 0.9905 | 99.05% |
| Skin irritation | + | 0.7780 | 77.80% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5685 | 56.85% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.9369 | 93.69% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7300 | 73.00% |
| Acute Oral Toxicity (c) | III | 0.8400 | 84.00% |
| Estrogen receptor binding | - | 0.9497 | 94.97% |
| Androgen receptor binding | - | 0.6404 | 64.04% |
| Thyroid receptor binding | - | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | - | 0.8350 | 83.50% |
| Aromatase binding | - | 0.8660 | 86.60% |
| PPAR gamma | - | 0.8535 | 85.35% |
| Honey bee toxicity | - | 0.9466 | 94.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 91.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.67% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.44% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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