6-(1-bromo-2-methylpropyl)-1,4-dimethyl-5,6-dihydro-4H-indene
| Internal ID | 7b599963-cf66-46b3-a3fa-86e960ae68c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(1-bromo-2-methylpropyl)-1,4-dimethyl-5,6-dihydro-4H-indene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21Br/c1-9(2)15(16)12-7-11(4)13-6-5-10(3)14(13)8-12/h5-6,8-9,11-12,15H,7H2,1-4H3 |
| InChI Key | XMZTYDXWYMRLEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21Br |
| Molecular Weight | 281.23 g/mol |
| Exact Mass | 280.08266 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9560 | 95.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7756 | 77.56% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8294 | 82.94% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.7258 | 72.58% |
| CYP3A4 substrate | - | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7469 | 74.69% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.6123 | 61.23% |
| CYP2C19 inhibition | - | 0.6850 | 68.50% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.5912 | 59.12% |
| CYP2C8 inhibition | - | 0.8967 | 89.67% |
| CYP inhibitory promiscuity | - | 0.5983 | 59.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6283 | 62.83% |
| Carcinogenicity (trinary) | Warning | 0.4409 | 44.09% |
| Eye corrosion | - | 0.7808 | 78.08% |
| Eye irritation | - | 0.8277 | 82.77% |
| Skin irritation | + | 0.5307 | 53.07% |
| Skin corrosion | - | 0.8048 | 80.48% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7978 | 79.78% |
| Micronuclear | - | 0.8467 | 84.67% |
| Hepatotoxicity | + | 0.7949 | 79.49% |
| skin sensitisation | + | 0.7547 | 75.47% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9241 | 92.41% |
| Acute Oral Toxicity (c) | III | 0.7340 | 73.40% |
| Estrogen receptor binding | - | 0.9175 | 91.75% |
| Androgen receptor binding | - | 0.5746 | 57.46% |
| Thyroid receptor binding | - | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | - | 0.7997 | 79.97% |
| Aromatase binding | - | 0.9215 | 92.15% |
| PPAR gamma | - | 0.8706 | 87.06% |
| Honey bee toxicity | - | 0.8168 | 81.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.05% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.66% | 89.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.95% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.13% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73807928 |
| LOTUS | LTS0141535 |
| wikiData | Q105331531 |