Bis[1-(2-hydroxyethyl)cyclopropyl]methanone
| Internal ID | cf186438-a96a-4857-bba6-23d8e4cf5c5a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | bis[1-(2-hydroxyethyl)cyclopropyl]methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O3/c12-7-5-10(1-2-10)9(14)11(3-4-11)6-8-13/h12-13H,1-8H2 |
| InChI Key | ZYRMIIYZJOTRRL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H18O3 |
| Molecular Weight | 198.26 g/mol |
| Exact Mass | 198.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Bis[1-(2-hydroxyethyl)cyclopropyl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/bis1-2-hydroxyethylcyclopropylmethanone.jpg "2D Structure of Bis[1-(2-hydroxyethyl)cyclopropyl]methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9463 | 94.63% |
| Caco-2 | + | 0.5581 | 55.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8473 | 84.73% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9557 | 95.57% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9170 | 91.70% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.9743 | 97.43% |
| CYP3A4 substrate | - | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7316 | 73.16% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8842 | 88.42% |
| CYP2C8 inhibition | - | 0.9885 | 98.85% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | + | 0.4745 | 47.45% |
| Eye irritation | + | 0.9530 | 95.30% |
| Skin irritation | - | 0.7374 | 73.74% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7706 | 77.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5515 | 55.15% |
| skin sensitisation | - | 0.7028 | 70.28% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7738 | 77.38% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5922 | 59.22% |
| Acute Oral Toxicity (c) | III | 0.7155 | 71.55% |
| Estrogen receptor binding | - | 0.9201 | 92.01% |
| Androgen receptor binding | - | 0.6292 | 62.92% |
| Thyroid receptor binding | - | 0.8547 | 85.47% |
| Glucocorticoid receptor binding | - | 0.7679 | 76.79% |
| Aromatase binding | - | 0.7372 | 73.72% |
| PPAR gamma | - | 0.8205 | 82.05% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.8806 | 88.06% |
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 | 93.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.27% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.64% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.17% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192618 |
| LOTUS | LTS0004876 |
| wikiData | Q105386366 |