1-Chlorotridec-3-en-5,7,9,11-tetrayn-2-ol
| Internal ID | e6e3e95f-334f-4066-a3f1-e9a0a8a21856 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-ol |
| SMILES (Canonical) | CC#CC#CC#CC#CC=CC(CCl)O |
| SMILES (Isomeric) | CC#CC#CC#CC#CC=CC(CCl)O |
| InChI | InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h10-11,13,15H,12H2,1H3 |
| InChI Key | QIDRAFKJVDCEGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H9ClO |
| Molecular Weight | 216.66 g/mol |
| Exact Mass | 216.0341926 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.8119 | 81.19% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein substrate | - | 0.9438 | 94.38% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.8523 | 85.23% |
| CYP2C9 inhibition | - | 0.8417 | 84.17% |
| CYP2C19 inhibition | - | 0.6153 | 61.53% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.5307 | 53.07% |
| CYP2C8 inhibition | - | 0.9524 | 95.24% |
| CYP inhibitory promiscuity | - | 0.8369 | 83.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6450 | 64.50% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | + | 0.7164 | 71.64% |
| Eye irritation | - | 0.8835 | 88.35% |
| Skin irritation | + | 0.8146 | 81.46% |
| Skin corrosion | + | 0.9793 | 97.93% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6173 | 61.73% |
| Micronuclear | - | 0.9341 | 93.41% |
| Hepatotoxicity | + | 0.5977 | 59.77% |
| skin sensitisation | - | 0.6114 | 61.14% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | II | 0.7087 | 70.87% |
| Estrogen receptor binding | - | 0.7478 | 74.78% |
| Androgen receptor binding | - | 0.7871 | 78.71% |
| Thyroid receptor binding | - | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | - | 0.5589 | 55.89% |
| Aromatase binding | - | 0.6060 | 60.60% |
| PPAR gamma | - | 0.6481 | 64.81% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7877 | 78.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.99% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.70% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162869868 |
| LOTUS | LTS0240172 |
| wikiData | Q105221317 |