Bis(1-methylethyl)benzene
| Internal ID | d8268229-fa7a-45ab-be9b-4661cec76f33 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Cumenes |
| IUPAC Name | 1,2-di(propan-2-yl)benzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3 |
| InChI Key | OKIRBHVFJGXOIS-UHFFFAOYSA-N |
| Popularity | 202 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) | 3.93 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| DIISOPROPYLBENZENE |
| Benzene, bis(1-methylethyl)- |
| Benzene, diisopropyl- |
| Bis(1-methylethyl)benzene |
| RefChem:917230 |
| K2RZG204KI |
| DTXSID0027858 |
| DTXCID001769091 |
| 246-835-6 |
| 1,2-DIISOPROPYLBENZENE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8889 | 88.89% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5928 | 59.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9716 | 97.16% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9776 | 97.76% |
| CYP3A4 substrate | - | 0.7844 | 78.44% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.7071 | 70.71% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.8965 | 89.65% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.5950 | 59.50% |
| CYP2C8 inhibition | - | 0.9866 | 98.66% |
| CYP inhibitory promiscuity | - | 0.6360 | 63.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Warning | 0.5098 | 50.98% |
| Eye corrosion | + | 0.9634 | 96.34% |
| Eye irritation | + | 0.9550 | 95.50% |
| Skin irritation | + | 0.8748 | 87.48% |
| Skin corrosion | - | 0.9801 | 98.01% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4201 | 42.01% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | + | 0.9348 | 93.48% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8175 | 81.75% |
| Nephrotoxicity | + | 0.4652 | 46.52% |
| Acute Oral Toxicity (c) | III | 0.7893 | 78.93% |
| Estrogen receptor binding | - | 0.9296 | 92.96% |
| Androgen receptor binding | - | 0.7905 | 79.05% |
| Thyroid receptor binding | - | 0.8014 | 80.14% |
| Glucocorticoid receptor binding | - | 0.9294 | 92.94% |
| Aromatase binding | - | 0.7904 | 79.04% |
| PPAR gamma | - | 0.8996 | 89.96% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 91.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.55% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.17% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.00% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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