2-Isopropyl-1,3-dioxolane
| Internal ID | 293fd1f2-a3da-46b6-a2a1-535bf6b1f5ac |
| Taxonomy | Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes |
| IUPAC Name | 2-propan-2-yl-1,3-dioxolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12O2/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3 |
| InChI Key | SMYRHRFGKYUCFB-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C6H12O2 |
| Molecular Weight | 116.16 g/mol |
| Exact Mass | 116.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 1,3-Dioxolane, 2-isopropyl- |
| 1,3-Dioxolane, 2-(1-methylethyl)- |
| 2-Isopropyldioxolane |
| 2-(propan-2-yl)-1,3-dioxolane |
| 2-(1-Methylethyl)-1,3-dioxolane |
| CHEBI:87317 |
| DTXSID50231620 |
| NSC 139442 |
| RefChem:87720 |
| DTXCID80154111 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | + | 0.5750 | 57.50% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9721 | 97.21% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein substrate | - | 0.9733 | 97.33% |
| CYP3A4 substrate | - | 0.7116 | 71.16% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8107 | 81.07% |
| CYP3A4 inhibition | - | 0.9818 | 98.18% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.7833 | 78.33% |
| CYP2C8 inhibition | - | 0.9918 | 99.18% |
| CYP inhibitory promiscuity | - | 0.9154 | 91.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4364 | 43.64% |
| Eye corrosion | + | 0.7353 | 73.53% |
| Eye irritation | + | 0.9732 | 97.32% |
| Skin irritation | - | 0.5296 | 52.96% |
| Skin corrosion | - | 0.8917 | 89.17% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7703 | 77.03% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8311 | 83.11% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4694 | 46.94% |
| Acute Oral Toxicity (c) | III | 0.6751 | 67.51% |
| Estrogen receptor binding | - | 0.8779 | 87.79% |
| Androgen receptor binding | - | 0.9236 | 92.36% |
| Thyroid receptor binding | - | 0.8484 | 84.84% |
| Glucocorticoid receptor binding | - | 0.8603 | 86.03% |
| Aromatase binding | - | 0.8812 | 88.12% |
| PPAR gamma | - | 0.8576 | 85.76% |
| Honey bee toxicity | - | 0.8482 | 84.82% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.9077 | 90.77% |
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 | 85.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.50% | 97.09% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.14% | 99.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.56% | 97.25% |
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