1,2-Dihydroxy-1,2-dimethyl-4,9-dihydrocarbazol-3-one
| Internal ID | 143e46e5-7732-44a3-b55a-94c7e5526b14 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1,2-dihydroxy-1,2-dimethyl-4,9-dihydrocarbazol-3-one |
| SMILES (Canonical) | CC1(C(=O)CC2=C(C1(C)O)NC3=CC=CC=C23)O |
| SMILES (Isomeric) | CC1(C(=O)CC2=C(C1(C)O)NC3=CC=CC=C23)O |
| InChI | InChI=1S/C14H15NO3/c1-13(17)11(16)7-9-8-5-3-4-6-10(8)15-12(9)14(13,2)18/h3-6,15,17-18H,7H2,1-2H3 |
| InChI Key | QNROCWRARIAVDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H15NO3 |
| Molecular Weight | 245.27 g/mol |
| Exact Mass | 245.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.7214 | 72.14% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6820 | 68.20% |
| P-glycoprotein inhibitior | - | 0.9734 | 97.34% |
| P-glycoprotein substrate | - | 0.9139 | 91.39% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.7515 | 75.15% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.5727 | 57.27% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | + | 0.6079 | 60.79% |
| CYP2C8 inhibition | - | 0.8937 | 89.37% |
| CYP inhibitory promiscuity | - | 0.5391 | 53.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8526 | 85.26% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5306 | 53.06% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8202 | 82.02% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4927 | 49.27% |
| Acute Oral Toxicity (c) | III | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.5751 | 57.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8129 | 81.29% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6897 | 68.97% |
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 | 98.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.60% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.61% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.57% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.43% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.96% | 83.82% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.73% | 85.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.61% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162883550 |
| LOTUS | LTS0145324 |
| wikiData | Q104196007 |