3-Bromo-5-(1-chlorohex-3-en-5-ynyl)-2-(3-methoxypent-1-enyl)oxolane
| Internal ID | cfb5fe66-602b-4434-a967-62d6db81cd12 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 3-bromo-5-(1-chlorohex-3-en-5-ynyl)-2-(3-methoxypent-1-enyl)oxolane |
| SMILES (Canonical) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)Br)OC |
| SMILES (Isomeric) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)Br)OC |
| InChI | InChI=1S/C16H22BrClO2/c1-4-6-7-8-14(18)16-11-13(17)15(20-16)10-9-12(5-2)19-3/h1,6-7,9-10,12-16H,5,8,11H2,2-3H3 |
| InChI Key | ASFVDGVLCUHZLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22BrClO2 |
| Molecular Weight | 361.70 g/mol |
| Exact Mass | 360.04917 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6302 | 63.02% |
| Blood Brain Barrier | + | 0.9021 | 90.21% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5569 | 55.69% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | + | 0.6245 | 62.45% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | + | 0.6257 | 62.57% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | - | 0.5122 | 51.22% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8043 | 80.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6002 | 60.02% |
| Carcinogenicity (trinary) | Danger | 0.4497 | 44.97% |
| Eye corrosion | - | 0.8780 | 87.80% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.6359 | 63.59% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5891 | 58.91% |
| skin sensitisation | + | 0.5089 | 50.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | - | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.7845 | 78.45% |
| Aromatase binding | - | 0.5615 | 56.15% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9159 | 91.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.15% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.49% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.36% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.28% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.48% | 89.63% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.90% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.68% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.92% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.10% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74408269 |
| LOTUS | LTS0214110 |
| wikiData | Q104917800 |