6,7-Dimethoxy-2-methylisoquinolin-1(2H)-one
| Internal ID | 321796e4-50bd-4081-956c-b49e9d0f25e7 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 6,7-dimethoxy-2-methylisoquinolin-1-one |
| SMILES (Canonical) | CN1C=CC2=CC(=C(C=C2C1=O)OC)OC |
| SMILES (Isomeric) | CN1C=CC2=CC(=C(C=C2C1=O)OC)OC |
| InChI | InChI=1S/C12H13NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h4-7H,1-3H3 |
| InChI Key | HCHLTWGUUUDWFP-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.24 g/mol |
| Exact Mass | 219.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 6,7-Dimethoxy-2-methylisoquinolin-1(2H)-one |
| 6,7-dimethoxy-2-methylisoquinolin-1-one |
| 1-OXO-2-METHYL-6,7-DIMETHOXY-1,2-DIHYDROISOQUINOLINE |
| SCHEMBL16328854 |
| DTXSID20463739 |
| 6,7-Dimethoxy-2-methylisocarbostyril |
| 6,7-dimethoxy-2-methyl-1(2H)-isoquinolinone |
| 1-oxo-6,7-dimethoxy-2-methyl-1,2-dihydroisoquinoline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.9399 | 93.99% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5014 | 50.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9510 | 95.10% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9064 | 90.64% |
| BSEP inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein substrate | - | 0.8815 | 88.15% |
| CYP3A4 substrate | - | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.5714 | 57.14% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.7186 | 71.86% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | + | 0.8506 | 85.06% |
| CYP2C8 inhibition | - | 0.8567 | 85.67% |
| CYP inhibitory promiscuity | + | 0.6343 | 63.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | + | 0.6655 | 66.55% |
| Skin irritation | - | 0.8196 | 81.96% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5297 | 52.97% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | + | 0.6823 | 68.23% |
| skin sensitisation | - | 0.9448 | 94.48% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6201 | 62.01% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | III | 0.5793 | 57.93% |
| Estrogen receptor binding | - | 0.4880 | 48.80% |
| Androgen receptor binding | - | 0.5545 | 55.45% |
| Thyroid receptor binding | - | 0.6584 | 65.84% |
| Glucocorticoid receptor binding | - | 0.7001 | 70.01% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | - | 0.7498 | 74.98% |
| Honey bee toxicity | - | 0.9281 | 92.81% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4920 | 49.20% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.71% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 87.23% | 92.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.40% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.91% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.82% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.58% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.89% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.77% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11367984 |
| NPASS | NPC279533 |
| LOTUS | LTS0101543 |
| wikiData | Q82288760 |