3,5-Dimethoxytoluene
| Internal ID | 307bd7ab-6b92-4f2d-8934-7176defa0375 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,3-dimethoxy-5-methylbenzene |
| SMILES (Canonical) | CC1=CC(=CC(=C1)OC)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)OC)OC |
| InChI | InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 |
| InChI Key | RIZBLVRXRWHLFA-UHFFFAOYSA-N |
| Popularity | 105 references in papers |
| Molecular Formula | C9H12O2 |
| Molecular Weight | 152.19 g/mol |
| Exact Mass | 152.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 4179-19-5 |
| 1,3-Dimethoxy-5-methylbenzene |
| Orcinol dimethyl ether |
| 5-Methylresorcinol dimethyl ether |
| Benzene, 1,3-dimethoxy-5-methyl- |
| 3,5-dimethoxy toluene |
| Toluene, 3,5-dimethoxy- |
| 1,3-dimethoxy-5-methyl-benzene |
| MFCD00015435 |
| EINECS 224-048-9 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7167 | 71.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8003 | 80.03% |
| OATP2B1 inhibitior | - | 0.8681 | 86.81% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9802 | 98.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8947 | 89.47% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.9918 | 99.18% |
| CYP3A4 substrate | - | 0.7573 | 75.73% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3972 | 39.72% |
| CYP3A4 inhibition | - | 0.9070 | 90.70% |
| CYP2C9 inhibition | - | 0.9907 | 99.07% |
| CYP2C19 inhibition | - | 0.8644 | 86.44% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | + | 0.5799 | 57.99% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.7399 | 73.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5704 | 57.04% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | + | 0.8489 | 84.89% |
| Eye irritation | + | 0.9964 | 99.64% |
| Skin irritation | + | 0.6345 | 63.45% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6115 | 61.15% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5060 | 50.60% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.8108 | 81.08% |
| Estrogen receptor binding | - | 0.9537 | 95.37% |
| Androgen receptor binding | - | 0.6997 | 69.97% |
| Thyroid receptor binding | - | 0.7992 | 79.92% |
| Glucocorticoid receptor binding | - | 0.8912 | 89.12% |
| Aromatase binding | - | 0.7755 | 77.55% |
| PPAR gamma | - | 0.8805 | 88.05% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.4552 | 45.52% |
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 | 88.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.93% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.77% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.17% | 91.11% |
| CHEMBL3650 | P11362 | Fibroblast growth factor receptor 1 | 80.36% | 98.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.00% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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