(2S,3S,4R,6R,7S)-1,4,7-tribromo-3,6,8-trichloro-3,7-dimethyloctan-2-ol
| Internal ID | 5f54e16f-769c-4d1f-bb9f-252548502599 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (2S,3S,4R,6R,7S)-1,4,7-tribromo-3,6,8-trichloro-3,7-dimethyloctan-2-ol |
| SMILES (Canonical) | CC(CCl)(C(CC(C(C)(C(CBr)O)Cl)Br)Cl)Br |
| SMILES (Isomeric) | C[C@](CCl)([C@@H](C[C@H]([C@](C)([C@@H](CBr)O)Cl)Br)Cl)Br |
| InChI | InChI=1S/C10H16Br3Cl3O/c1-9(13,5-14)7(15)3-6(12)10(2,16)8(17)4-11/h6-8,17H,3-5H2,1-2H3/t6-,7-,8-,9+,10-/m1/s1 |
| InChI Key | LOMNENCPZCYWPU-GRDBIXFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16Br3Cl3O |
| Molecular Weight | 498.30 g/mol |
| Exact Mass | 495.77964 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.5800 | 58.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7753 | 77.53% |
| P-glycoprotein inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein substrate | - | 0.7975 | 79.75% |
| CYP3A4 substrate | - | 0.5304 | 53.04% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.7152 | 71.52% |
| CYP3A4 inhibition | - | 0.8606 | 86.06% |
| CYP2C9 inhibition | - | 0.7795 | 77.95% |
| CYP2C19 inhibition | - | 0.6216 | 62.16% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.7446 | 74.46% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6417 | 64.17% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | + | 0.5450 | 54.50% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | + | 0.5212 | 52.12% |
| Skin corrosion | - | 0.8050 | 80.50% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6391 | 63.91% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | + | 0.7151 | 71.51% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6601 | 66.01% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5742 | 57.42% |
| Acute Oral Toxicity (c) | III | 0.7431 | 74.31% |
| Estrogen receptor binding | + | 0.5887 | 58.87% |
| Androgen receptor binding | - | 0.7748 | 77.48% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.5784 | 57.84% |
| Aromatase binding | - | 0.5333 | 53.33% |
| PPAR gamma | - | 0.5952 | 59.52% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7846 | 78.46% |
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 | 96.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.45% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.83% | 89.34% |
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 | 163195088 |
| LOTUS | LTS0160994 |
| wikiData | Q105154799 |