1-[3-(Bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylbenzene
| Internal ID | b8b606c8-cc09-40ee-bd8a-5a4450502a11 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | 1-[3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19Br/c1-11-4-6-14(7-5-11)15(3)9-8-13(10-16)12(15)2/h4-7,13H,2,8-10H2,1,3H3 |
| InChI Key | ZCKXHMYGEJGWGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19Br |
| Molecular Weight | 279.21 g/mol |
| Exact Mass | 278.06701 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 | 2 |
| There are no found synonyms. |
![2D Structure of 1-[3-(Bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylbenzene](https://plantaedb.com/storage/docs/compounds/2023/11/1-3-bromomethyl-1-methyl-2-methylidenecyclopentyl-4-methylbenzene.jpg "2D Structure of 1-[3-(Bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylbenzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9040 | 90.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5357 | 53.57% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5432 | 54.32% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | - | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7201 | 72.01% |
| CYP3A4 inhibition | - | 0.6793 | 67.93% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.7104 | 71.04% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.6835 | 68.35% |
| CYP2C8 inhibition | - | 0.7522 | 75.22% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7622 | 76.22% |
| Carcinogenicity (trinary) | Non-required | 0.4726 | 47.26% |
| Eye corrosion | - | 0.8660 | 86.60% |
| Eye irritation | - | 0.6386 | 63.86% |
| Skin irritation | - | 0.7023 | 70.23% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6438 | 64.38% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | + | 0.6735 | 67.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5768 | 57.68% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4852 | 48.52% |
| Acute Oral Toxicity (c) | III | 0.8041 | 80.41% |
| Estrogen receptor binding | - | 0.8011 | 80.11% |
| Androgen receptor binding | - | 0.5202 | 52.02% |
| Thyroid receptor binding | - | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | - | 0.7694 | 76.94% |
| Aromatase binding | + | 0.5412 | 54.12% |
| PPAR gamma | - | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.61% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.12% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.91% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.75% | 89.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.37% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.19% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73831064 |
| LOTUS | LTS0116297 |
| wikiData | Q105371221 |