2-Chloro-1,3-dimethoxy-5-methylbenzene
| Internal ID | db4b6a13-494f-4ce6-b819-7dfb798477c9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 2-chloro-1,3-dimethoxy-5-methylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3 |
| InChI Key | IOXKXMFPMHDABX-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H11ClO2 |
| Molecular Weight | 186.63 g/mol |
| Exact Mass | 186.0447573 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 4-chloro-3,5-dimethoxytoluene |
| 27971-69-3 |
| RefChem:86106 |
| SCHEMBL10196078 |
| CHEBI:204458 |
| IOXKXMFPMHDABX-UHFFFAOYSA-N |
| DTXSID601285075 |
| 2,6-dimethoxy-4-methyl-chlorobenzene |
| Benzene, 2-chloro-1,3-dimethoxy-5-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7432 | 74.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8572 | 85.72% |
| OATP2B1 inhibitior | - | 0.8667 | 86.67% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9736 | 97.36% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8496 | 84.96% |
| P-glycoprotein inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein substrate | - | 0.9864 | 98.64% |
| CYP3A4 substrate | - | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.6598 | 65.98% |
| CYP3A4 inhibition | - | 0.9342 | 93.42% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | + | 0.6752 | 67.52% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | + | 0.7703 | 77.03% |
| CYP2C8 inhibition | - | 0.8243 | 82.43% |
| CYP inhibitory promiscuity | + | 0.5523 | 55.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5570 | 55.70% |
| Carcinogenicity (trinary) | Non-required | 0.5557 | 55.57% |
| Eye corrosion | + | 0.6025 | 60.25% |
| Eye irritation | + | 0.9855 | 98.55% |
| Skin irritation | + | 0.5091 | 50.91% |
| Skin corrosion | + | 0.5510 | 55.10% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5586 | 55.86% |
| Micronuclear | - | 0.7466 | 74.66% |
| Hepatotoxicity | + | 0.8034 | 80.34% |
| skin sensitisation | + | 0.5835 | 58.35% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | IV | 0.5492 | 54.92% |
| Estrogen receptor binding | - | 0.9369 | 93.69% |
| Androgen receptor binding | - | 0.6483 | 64.83% |
| Thyroid receptor binding | - | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | - | 0.9094 | 90.94% |
| Aromatase binding | - | 0.7561 | 75.61% |
| PPAR gamma | - | 0.8118 | 81.18% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9336 | 93.36% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.54% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.56% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13939349 |
| LOTUS | LTS0198823 |
| wikiData | Q77385988 |