(-)-3-Bromomethyl-3-chloro-7-methyl-1,6-octadiene
| Internal ID | 2f6a3971-a5c6-4a0c-8a06-fc61189587e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16BrCl/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6H,1,5,7-8H2,2-3H3 |
| InChI Key | AXQZHNCLKGWAAS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16BrCl |
| Molecular Weight | 251.59 g/mol |
| Exact Mass | 250.01239 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL139678 |
| NSC-692985 |
| (-)-3-bromomethyl-3-chloro-7-methyl-1,6-octadiene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.7367 | 73.67% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5532 | 55.32% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7043 | 70.43% |
| P-glycoprotein inhibitior | - | 0.9733 | 97.33% |
| P-glycoprotein substrate | - | 0.9540 | 95.40% |
| CYP3A4 substrate | - | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6914 | 69.14% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.7463 | 74.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5053 | 50.53% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | + | 0.5293 | 52.93% |
| Eye irritation | + | 0.8764 | 87.64% |
| Skin irritation | + | 0.6128 | 61.28% |
| Skin corrosion | - | 0.7521 | 75.21% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6530 | 65.30% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5983 | 59.83% |
| skin sensitisation | + | 0.7571 | 75.71% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.7416 | 74.16% |
| Estrogen receptor binding | - | 0.9150 | 91.50% |
| Androgen receptor binding | - | 0.8681 | 86.81% |
| Thyroid receptor binding | - | 0.8491 | 84.91% |
| Glucocorticoid receptor binding | - | 0.6525 | 65.25% |
| Aromatase binding | - | 0.8257 | 82.57% |
| PPAR gamma | - | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.7213 | 72.13% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.13% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.28% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.47% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.43% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 392485 |
| LOTUS | LTS0000980 |
| wikiData | Q104920724 |