1-((1S,3S)-3-(Bromomethyl)-1-methyl-2-methylenecyclopentyl)-4-methyl-1,4-cyclohexadiene
| Internal ID | 429d7bdd-d916-4444-8bfe-ec9c949b6b8c |
| Taxonomy | Organohalogen compounds > Organobromides |
| IUPAC Name | 1-[(1S,3S)-3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylcyclohexa-1,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21Br/c1-11-4-6-14(7-5-11)15(3)9-8-13(10-16)12(15)2/h4,7,13H,2,5-6,8-10H2,1,3H3/t13-,15-/m1/s1 |
| InChI Key | KDVACJCIEWQYJX-UKRRQHHQSA-N |
| Popularity | 2 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 | 4.20 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1-[(1S,3S)-3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylcyclohexa-1,4-diene |
| 1-((1S,3S)-3-(Bromomethyl)-1-methyl-2-methylenecyclopentyl)-4-methyl-1,4-cyclohexadiene |
| 1-((1S,3S)-3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl)-4-methylcyclohexa-1,4-diene |
| RefChem:73827 |
| CHEBI:201664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.8904 | 89.04% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6117 | 61.17% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.8741 | 87.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4784 | 47.84% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.8377 | 83.77% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7707 | 77.07% |
| CYP3A4 inhibition | - | 0.7955 | 79.55% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.8061 | 80.61% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7438 | 74.38% |
| CYP2C8 inhibition | - | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.6086 | 60.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7722 | 77.22% |
| Carcinogenicity (trinary) | Non-required | 0.4562 | 45.62% |
| Eye corrosion | - | 0.8164 | 81.64% |
| Eye irritation | - | 0.5881 | 58.81% |
| Skin irritation | - | 0.6852 | 68.52% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4755 | 47.55% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6338 | 63.38% |
| skin sensitisation | + | 0.7140 | 71.40% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4542 | 45.42% |
| Acute Oral Toxicity (c) | III | 0.8234 | 82.34% |
| Estrogen receptor binding | - | 0.9450 | 94.50% |
| Androgen receptor binding | - | 0.7040 | 70.40% |
| Thyroid receptor binding | - | 0.7852 | 78.52% |
| Glucocorticoid receptor binding | - | 0.6502 | 65.02% |
| Aromatase binding | - | 0.7140 | 71.40% |
| PPAR gamma | - | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.8576 | 85.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.75% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.26% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.05% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21724719 |
| LOTUS | LTS0116365 |
| wikiData | Q77310451 |