1-Iodotetradecane
| Internal ID | dea213d1-a9c4-40ab-bf0a-741c0bfab510 |
| Taxonomy | Organohalogen compounds > Organoiodides |
| IUPAC Name | 1-iodotetradecane |
| SMILES (Canonical) | CCCCCCCCCCCCCCI |
| SMILES (Isomeric) | CCCCCCCCCCCCCCI |
| InChI | InChI=1S/C14H29I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3 |
| InChI Key | FHQCFGPKNSSISL-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C14H29I |
| Molecular Weight | 324.28 g/mol |
| Exact Mass | 324.13140 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| Tetradecyl iodide |
| Tetradecane, 1-iodo- |
| D6SQ6ZJS4L |
| EINECS 242-886-3 |
| DTXSID9066465 |
| CHEBI:87532 |
| RefChem:76105 |
| DTXCID7036034 |
| FHQCFGPKNSSISL-UHFFFAOYSA-N |
| 19218-94-1 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.8695 | 86.95% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7858 | 78.58% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.9311 | 93.11% |
| CYP3A4 substrate | - | 0.7290 | 72.90% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | - | 0.7393 | 73.93% |
| CYP3A4 inhibition | - | 0.9543 | 95.43% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | + | 0.5564 | 55.64% |
| CYP2C8 inhibition | - | 0.9445 | 94.45% |
| CYP inhibitory promiscuity | - | 0.8150 | 81.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6659 | 66.59% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | + | 0.9878 | 98.78% |
| Skin irritation | + | 0.8642 | 86.42% |
| Skin corrosion | - | 0.8478 | 84.78% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5513 | 55.13% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8186 | 81.86% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.7521 | 75.21% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.5043 | 50.43% |
| Estrogen receptor binding | - | 0.9268 | 92.68% |
| Androgen receptor binding | - | 0.8411 | 84.11% |
| Thyroid receptor binding | - | 0.8042 | 80.42% |
| Glucocorticoid receptor binding | - | 0.8880 | 88.80% |
| Aromatase binding | - | 0.8955 | 89.55% |
| PPAR gamma | - | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.9891 | 98.91% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8959 | 89.59% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.64% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.93% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.70% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.92% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.22% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.26% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.29% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.64% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.26% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.82% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.52% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.19% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.09% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.92% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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