3,6-diiodo-9H-carbazole
| Internal ID | e6423af3-a9c9-4e94-979e-7cd904ea38d0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 3,6-diiodo-9H-carbazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H7I2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H |
| InChI Key | PECAOKZHORDWAI-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C12H7I2N |
| Molecular Weight | 419.00 g/mol |
| Exact Mass | 418.86679 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 57103-02-3 |
| 3,6-diiodocarbazole |
| 9H-Carbazole, 3,6-diiodo- |
| C12H7I2N |
| 9H-Carbazole, 3,6-diiodo |
| MFCD00450017 |
| SCHEMBL407120 |
| F0405-2427 |
| DTXSID90389437 |
| PECAOKZHORDWAI-UHFFFAOYSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7120 | 71.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9025 | 90.25% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6491 | 64.91% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.9662 | 96.62% |
| CYP3A4 substrate | - | 0.7484 | 74.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6936 | 69.36% |
| CYP3A4 inhibition | - | 0.6590 | 65.90% |
| CYP2C9 inhibition | + | 0.7004 | 70.04% |
| CYP2C19 inhibition | + | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.6930 | 69.30% |
| CYP1A2 inhibition | + | 0.9464 | 94.64% |
| CYP2C8 inhibition | - | 0.8635 | 86.35% |
| CYP inhibitory promiscuity | + | 0.7617 | 76.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7138 | 71.38% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9070 | 90.70% |
| Eye irritation | + | 0.6972 | 69.72% |
| Skin irritation | + | 0.5142 | 51.42% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6828 | 68.28% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.6142 | 61.42% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8822 | 88.22% |
| Nephrotoxicity | + | 0.4578 | 45.78% |
| Acute Oral Toxicity (c) | III | 0.5100 | 51.00% |
| Estrogen receptor binding | + | 0.9230 | 92.30% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.8698 | 86.98% |
| Glucocorticoid receptor binding | + | 0.8712 | 87.12% |
| Aromatase binding | + | 0.7516 | 75.16% |
| PPAR gamma | + | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9192 | 91.92% |
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 | 95.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.29% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.25% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.14% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.57% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.09% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.90% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.51% | 93.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 3116488 |
| LOTUS | LTS0236169 |
| wikiData | Q77386298 |