(Z)-2-chlorododec-2-en-1-ol
| Internal ID | 2af6b85e-31ef-43a8-b489-9a316b329caa |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (Z)-2-chlorododec-2-en-1-ol |
| SMILES (Canonical) | CCCCCCCCCC=C(CO)Cl |
| SMILES (Isomeric) | CCCCCCCCC/C=C(/CO)\Cl |
| InChI | InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h10,14H,2-9,11H2,1H3/b12-10- |
| InChI Key | XKUWSNNZFUIIGO-BENRWUELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H23ClO |
| Molecular Weight | 218.76 g/mol |
| Exact Mass | 218.1437430 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.8969 | 89.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6119 | 61.19% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7974 | 79.74% |
| P-glycoprotein inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein substrate | - | 0.9147 | 91.47% |
| CYP3A4 substrate | - | 0.6096 | 60.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7516 | 75.16% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.7682 | 76.82% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.5666 | 56.66% |
| CYP2C8 inhibition | - | 0.7733 | 77.33% |
| CYP inhibitory promiscuity | - | 0.6564 | 65.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6525 | 65.25% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | + | 0.7188 | 71.88% |
| Eye irritation | + | 0.8819 | 88.19% |
| Skin irritation | + | 0.5903 | 59.03% |
| Skin corrosion | - | 0.7561 | 75.61% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5121 | 51.21% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5453 | 54.53% |
| skin sensitisation | + | 0.8644 | 86.44% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.5792 | 57.92% |
| Estrogen receptor binding | - | 0.8399 | 83.99% |
| Androgen receptor binding | - | 0.7915 | 79.15% |
| Thyroid receptor binding | - | 0.7256 | 72.56% |
| Glucocorticoid receptor binding | - | 0.6819 | 68.19% |
| Aromatase binding | - | 0.8235 | 82.35% |
| PPAR gamma | - | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7057 | 70.57% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.52% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.30% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.30% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.27% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.66% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.14% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.92% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.55% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.81% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.26% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.65% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.56% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.41% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.97% | 91.11% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.81% | 86.67% |
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 | 21597449 |
| LOTUS | LTS0210912 |
| wikiData | Q105329720 |