(1S)-1-[(1R)-1H-inden-1-yl]-1H-indene
| Internal ID | d8a97988-fbea-40b1-9e40-75177774236d |
| Taxonomy | Benzenoids > Indenes and isoindenes |
| IUPAC Name | (1S)-1-[(1R)-1H-inden-1-yl]-1H-indene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18/h1-12,17-18H/t17-,18+ |
| InChI Key | VZAVVHRVOIITHB-HDICACEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[(1R)-1H-inden-1-yl]-1H-indene](https://plantaedb.com/storage/docs/compounds/2023/07/1s-1-1r-1h-inden-1-yl-1h-indene.jpg "2D Structure of (1S)-1-[(1R)-1H-inden-1-yl]-1H-indene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8888 | 88.88% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5145 | 51.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9585 | 95.85% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7351 | 73.51% |
| P-glycoprotein inhibitior | - | 0.9000 | 90.00% |
| P-glycoprotein substrate | - | 0.9431 | 94.31% |
| CYP3A4 substrate | - | 0.6451 | 64.51% |
| CYP2C9 substrate | + | 0.5577 | 55.77% |
| CYP2D6 substrate | - | 0.7016 | 70.16% |
| CYP3A4 inhibition | - | 0.7754 | 77.54% |
| CYP2C9 inhibition | + | 0.5203 | 52.03% |
| CYP2C19 inhibition | + | 0.7087 | 70.87% |
| CYP2D6 inhibition | - | 0.8192 | 81.92% |
| CYP1A2 inhibition | + | 0.8132 | 81.32% |
| CYP2C8 inhibition | - | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | + | 0.8710 | 87.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Danger | 0.4327 | 43.27% |
| Eye corrosion | - | 0.8336 | 83.36% |
| Eye irritation | + | 0.8662 | 86.62% |
| Skin irritation | + | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4526 | 45.26% |
| Micronuclear | - | 0.6868 | 68.68% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8704 | 87.04% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4893 | 48.93% |
| Acute Oral Toxicity (c) | III | 0.7143 | 71.43% |
| Estrogen receptor binding | + | 0.8900 | 89.00% |
| Androgen receptor binding | - | 0.4946 | 49.46% |
| Thyroid receptor binding | + | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | - | 0.4848 | 48.48% |
| Aromatase binding | + | 0.8973 | 89.73% |
| PPAR gamma | + | 0.8548 | 85.48% |
| Honey bee toxicity | - | 0.8608 | 86.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 91.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 84.12% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.27% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.31% | 98.95% |
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compound!
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