3-Chloro-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile
| Internal ID | 01029af8-90cb-41fc-ab77-8fbae53d18a5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 3-chloro-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19ClN2/c1-4-21(3)15(11-23)18-13(10-17(21)22)9-12(2)20-19(18)14-7-5-6-8-16(14)24-20/h4-9,15,17,24H,1,10H2,2-3H3 |
| InChI Key | IJADLSDSEAXAAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19ClN2 |
| Molecular Weight | 334.80 g/mol |
| Exact Mass | 334.1236763 g/mol |
| Topological Polar Surface Area (TPSA) | 39.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Chloro-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/3-chloro-2-ethenyl-26-dimethyl-1347-tetrahydrobenzoccarbazole-1-carbonitrile.jpg "2D Structure of 3-Chloro-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6454 | 64.54% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8109 | 81.09% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9439 | 94.39% |
| P-glycoprotein inhibitior | - | 0.5982 | 59.82% |
| P-glycoprotein substrate | - | 0.6238 | 62.38% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7236 | 72.36% |
| CYP3A4 inhibition | + | 0.6836 | 68.36% |
| CYP2C9 inhibition | + | 0.5883 | 58.83% |
| CYP2C19 inhibition | + | 0.8376 | 83.76% |
| CYP2D6 inhibition | - | 0.7993 | 79.93% |
| CYP1A2 inhibition | + | 0.7820 | 78.20% |
| CYP2C8 inhibition | + | 0.7000 | 70.00% |
| CYP inhibitory promiscuity | + | 0.9169 | 91.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7019 | 70.19% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8332 | 83.32% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5594 | 55.94% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6697 | 66.97% |
| Acute Oral Toxicity (c) | III | 0.4398 | 43.98% |
| Estrogen receptor binding | + | 0.9072 | 90.72% |
| Androgen receptor binding | + | 0.8115 | 81.15% |
| Thyroid receptor binding | + | 0.7262 | 72.62% |
| Glucocorticoid receptor binding | + | 0.7889 | 78.89% |
| Aromatase binding | + | 0.7695 | 76.95% |
| PPAR gamma | + | 0.8357 | 83.57% |
| Honey bee toxicity | - | 0.6229 | 62.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.97% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.59% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.58% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 92.24% | 96.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.71% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.67% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.12% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.50% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.61% | 93.99% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.16% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.58% | 96.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.03% | 97.31% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.22% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.22% | 93.40% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.88% | 95.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.86% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.53% | 96.39% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.38% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.55% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.46% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.76% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76525627 |
| LOTUS | LTS0039802 |
| wikiData | Q104168839 |