1,2,3-Trimethylindene
| Internal ID | 1e83cee9-19c1-4b77-908f-d46553282d2e |
| Taxonomy | Benzenoids > Indenes and isoindenes |
| IUPAC Name | 1,2,3-trimethyl-1H-indene |
| SMILES (Canonical) | CC1C(=C(C2=CC=CC=C12)C)C |
| SMILES (Isomeric) | CC1C(=C(C2=CC=CC=C12)C)C |
| InChI | InChI=1S/C12H14/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7,9H,1-3H3 |
| InChI Key | NPXPQDMZVKFLKB-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C12H14 |
| Molecular Weight | 158.24 g/mol |
| Exact Mass | 158.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 4773-83-5 |
| DTXSID30343290 |
| RefChem:1052021 |
| DTXCID90294370 |
| 1,2,3-Trimethyl-1H-indene |
| 1H-Indene, 1,2,3-trimethyl- |
| trimethylindene |
| indene, 1,2,3-trimethyl |
| SCHEMBL218447 |
| SCHEMBL1941201 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8993 | 89.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.6553 | 65.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.8917 | 89.17% |
| CYP3A4 substrate | - | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7479 | 74.79% |
| CYP3A4 inhibition | - | 0.6752 | 67.52% |
| CYP2C9 inhibition | - | 0.7353 | 73.53% |
| CYP2C19 inhibition | + | 0.5199 | 51.99% |
| CYP2D6 inhibition | - | 0.7558 | 75.58% |
| CYP1A2 inhibition | + | 0.6537 | 65.37% |
| CYP2C8 inhibition | - | 0.7498 | 74.98% |
| CYP inhibitory promiscuity | + | 0.8179 | 81.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Warning | 0.4161 | 41.61% |
| Eye corrosion | - | 0.7523 | 75.23% |
| Eye irritation | + | 0.8941 | 89.41% |
| Skin irritation | + | 0.7804 | 78.04% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5671 | 56.71% |
| Micronuclear | - | 0.8716 | 87.16% |
| Hepatotoxicity | + | 0.6519 | 65.19% |
| skin sensitisation | + | 0.9300 | 93.00% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | - | 0.9165 | 91.65% |
| Androgen receptor binding | - | 0.6502 | 65.02% |
| Thyroid receptor binding | - | 0.7321 | 73.21% |
| Glucocorticoid receptor binding | - | 0.9274 | 92.74% |
| Aromatase binding | - | 0.7815 | 78.15% |
| PPAR gamma | - | 0.8455 | 84.55% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.01% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.78% | 91.49% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.59% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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