2-Chloro-dodec-2,11-dien-1-ol
| Internal ID | ce2e9a16-3fa4-47a9-ac62-073fab840e63 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 2-chlorododeca-2,11-dien-1-ol |
| SMILES (Canonical) | C=CCCCCCCCC=C(CO)Cl |
| SMILES (Isomeric) | C=CCCCCCCCC=C(CO)Cl |
| InChI | InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2 |
| InChI Key | JHQNGVFZTHPLMQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H21ClO |
| Molecular Weight | 216.75 g/mol |
| Exact Mass | 216.1280930 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | + | 0.7864 | 78.64% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4998 | 49.98% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.9525 | 95.25% |
| CYP3A4 substrate | - | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7321 | 73.21% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.7788 | 77.88% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.6983 | 69.83% |
| CYP2C8 inhibition | - | 0.7912 | 79.12% |
| CYP inhibitory promiscuity | - | 0.7778 | 77.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5525 | 55.25% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | + | 0.8945 | 89.45% |
| Eye irritation | + | 0.6948 | 69.48% |
| Skin irritation | + | 0.5637 | 56.37% |
| Skin corrosion | - | 0.7609 | 76.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4171 | 41.71% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | + | 0.5227 | 52.27% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | IV | 0.3608 | 36.08% |
| Estrogen receptor binding | - | 0.7994 | 79.94% |
| Androgen receptor binding | - | 0.8657 | 86.57% |
| Thyroid receptor binding | - | 0.7286 | 72.86% |
| Glucocorticoid receptor binding | - | 0.4720 | 47.20% |
| Aromatase binding | - | 0.6604 | 66.04% |
| PPAR gamma | + | 0.6205 | 62.05% |
| Honey bee toxicity | - | 0.6332 | 63.32% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5547 | 55.47% |
| Fish aquatic toxicity | + | 0.8888 | 88.88% |
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 |
|---|---|---|---|---|
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.77% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.01% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.16% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.03% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.52% | 87.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.74% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73811744 |
| LOTUS | LTS0261437 |
| wikiData | Q105128165 |