2-(Hydroxymethyl)cyclopropan-1-one
| Internal ID | 32743b10-8e39-4ddc-980a-99481303c636 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(hydroxymethyl)cyclopropan-1-one |
| SMILES (Canonical) | C1C(C1=O)CO |
| SMILES (Isomeric) | C1C(C1=O)CO |
| InChI | InChI=1S/C4H6O2/c5-2-3-1-4(3)6/h3,5H,1-2H2 |
| InChI Key | CERKMQPAWBVDBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H6O2 |
| Molecular Weight | 86.09 g/mol |
| Exact Mass | 86.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.7513 | 75.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8581 | 85.81% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9722 | 97.22% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9065 | 90.65% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9826 | 98.26% |
| CYP3A4 substrate | - | 0.7775 | 77.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7556 | 75.56% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.9168 | 91.68% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.7663 | 76.63% |
| CYP2C8 inhibition | - | 0.9977 | 99.77% |
| CYP inhibitory promiscuity | - | 0.9500 | 95.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | + | 0.4775 | 47.75% |
| Eye irritation | + | 0.9933 | 99.33% |
| Skin irritation | + | 0.6189 | 61.89% |
| Skin corrosion | - | 0.7376 | 73.76% |
| Ames mutagenesis | - | 0.8328 | 83.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8190 | 81.90% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6231 | 62.31% |
| skin sensitisation | - | 0.6686 | 66.86% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6520 | 65.20% |
| Acute Oral Toxicity (c) | III | 0.4887 | 48.87% |
| Estrogen receptor binding | - | 0.9414 | 94.14% |
| Androgen receptor binding | - | 0.8004 | 80.04% |
| Thyroid receptor binding | - | 0.9154 | 91.54% |
| Glucocorticoid receptor binding | - | 0.8985 | 89.85% |
| Aromatase binding | - | 0.8484 | 84.84% |
| PPAR gamma | - | 0.8530 | 85.30% |
| Honey bee toxicity | - | 0.9601 | 96.01% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8157 | 81.57% |
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 | 88.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.15% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56635971 |
| LOTUS | LTS0234321 |
| wikiData | Q103817663 |