2,3-Dimethoxy-9h-carbazole
| Internal ID | 89c9d293-a618-457b-86f6-90be56a54405 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 2,3-dimethoxy-9H-carbazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO2/c1-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14(13)17-2/h3-8,15H,1-2H3 |
| InChI Key | KGAXVHSIPNZBJB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H13NO2 |
| Molecular Weight | 227.26 g/mol |
| Exact Mass | 227.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 34.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL7983972 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8141 | 81.41% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6366 | 63.66% |
| P-glycoprotein inhibitior | - | 0.8837 | 88.37% |
| P-glycoprotein substrate | - | 0.8247 | 82.47% |
| CYP3A4 substrate | - | 0.5240 | 52.40% |
| CYP2C9 substrate | - | 0.6302 | 63.02% |
| CYP2D6 substrate | + | 0.4279 | 42.79% |
| CYP3A4 inhibition | + | 0.7187 | 71.87% |
| CYP2C9 inhibition | - | 0.5381 | 53.81% |
| CYP2C19 inhibition | + | 0.8026 | 80.26% |
| CYP2D6 inhibition | + | 0.6552 | 65.52% |
| CYP1A2 inhibition | + | 0.9728 | 97.28% |
| CYP2C8 inhibition | + | 0.5479 | 54.79% |
| CYP inhibitory promiscuity | + | 0.9132 | 91.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8918 | 89.18% |
| Carcinogenicity (trinary) | Warning | 0.4909 | 49.09% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.9443 | 94.43% |
| Skin irritation | - | 0.8213 | 82.13% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4148 | 41.48% |
| Micronuclear | + | 0.7518 | 75.18% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | - | 0.4816 | 48.16% |
| Thyroid receptor binding | + | 0.7377 | 73.77% |
| Glucocorticoid receptor binding | + | 0.8139 | 81.39% |
| Aromatase binding | + | 0.8666 | 86.66% |
| PPAR gamma | - | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4215 | 42.15% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.95% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.46% | 98.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 91.63% | 98.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.41% | 85.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.21% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.52% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.29% | 89.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.17% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.05% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.46% | 94.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.15% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21255418 |
| LOTUS | LTS0067673 |
| wikiData | Q105140662 |