2-Iodo-2-methylbutane
| Internal ID | ed30625c-c3b7-451a-ba71-89e1b9850aaf |
| Taxonomy | Organohalogen compounds > Organoiodides |
| IUPAC Name | 2-iodo-2-methylbutane |
| SMILES (Canonical) | CCC(C)(C)I |
| SMILES (Isomeric) | CCC(C)(C)I |
| InChI | InChI=1S/C5H11I/c1-4-5(2,3)6/h4H2,1-3H3 |
| InChI Key | NWRZTQFWFPLHHX-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C5H11I |
| Molecular Weight | 198.05 g/mol |
| Exact Mass | 197.99055 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 594-38-7 |
| Butane, 2-iodo-2-methyl- |
| EINECS 209-838-3 |
| DTXSID4074720 |
| RefChem:473668 |
| DTXCID5042619 |
| 209-838-3 |
| 2-iodo-2-methyl-butane |
| tert.-Amyljodid |
| NSC62081 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8521 | 85.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5068 | 50.68% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9765 | 97.65% |
| CYP3A4 substrate | - | 0.7734 | 77.34% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | - | 0.7393 | 73.93% |
| CYP3A4 inhibition | - | 0.7905 | 79.05% |
| CYP2C9 inhibition | - | 0.8435 | 84.35% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.7373 | 73.73% |
| CYP2C8 inhibition | - | 0.9713 | 97.13% |
| CYP inhibitory promiscuity | - | 0.8176 | 81.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6287 | 62.87% |
| Carcinogenicity (trinary) | Non-required | 0.5868 | 58.68% |
| Eye corrosion | + | 0.8515 | 85.15% |
| Eye irritation | + | 0.9911 | 99.11% |
| Skin irritation | + | 0.7181 | 71.81% |
| Skin corrosion | - | 0.9146 | 91.46% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8194 | 81.94% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | + | 0.8352 | 83.52% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7386 | 73.86% |
| Mitochondrial toxicity | + | 0.8592 | 85.92% |
| Nephrotoxicity | + | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | III | 0.6289 | 62.89% |
| Estrogen receptor binding | - | 0.8850 | 88.50% |
| Androgen receptor binding | - | 0.9439 | 94.39% |
| Thyroid receptor binding | - | 0.8237 | 82.37% |
| Glucocorticoid receptor binding | - | 0.9413 | 94.13% |
| Aromatase binding | - | 0.8988 | 89.88% |
| PPAR gamma | - | 0.8917 | 89.17% |
| Honey bee toxicity | - | 0.8698 | 86.98% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9154 | 91.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.35% | 96.09% |
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