Hexylidyneoxidanium
| Internal ID | 76239ab4-1b9a-492e-9cae-9f607867151f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds |
| IUPAC Name | hexylidyneoxidanium |
| SMILES (Canonical) | [CH2-]CCCCC#[O+] |
| SMILES (Isomeric) | [CH2-]CCCCC#[O+] |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h1-5H2 |
| InChI Key | LTMHFFNOXFSDQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O |
| Molecular Weight | 98.14 g/mol |
| Exact Mass | 98.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 1.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9180 | 91.80% |
| Caco-2 | + | 0.8806 | 88.06% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4828 | 48.28% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9757 | 97.57% |
| CYP2C9 inhibition | - | 0.8927 | 89.27% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9605 | 96.05% |
| CYP1A2 inhibition | - | 0.6877 | 68.77% |
| CYP2C8 inhibition | - | 0.8958 | 89.58% |
| CYP inhibitory promiscuity | - | 0.8202 | 82.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | + | 0.9943 | 99.43% |
| Eye irritation | + | 0.9841 | 98.41% |
| Skin irritation | + | 0.8649 | 86.49% |
| Skin corrosion | - | 0.7440 | 74.40% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7497 | 74.97% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7862 | 78.62% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | III | 0.6813 | 68.13% |
| Estrogen receptor binding | - | 0.9208 | 92.08% |
| Androgen receptor binding | - | 0.8946 | 89.46% |
| Thyroid receptor binding | - | 0.8312 | 83.12% |
| Glucocorticoid receptor binding | - | 0.9068 | 90.68% |
| Aromatase binding | - | 0.8936 | 89.36% |
| PPAR gamma | - | 0.9165 | 91.65% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8501 | 85.01% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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