2,2-Dichloro-1,3-cyclopentanediol
| Internal ID | 338b3650-b488-49ef-a9e6-347d9990d95d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols |
| IUPAC Name | 2,2-dichlorocyclopentane-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8Cl2O2/c6-5(7)3(8)1-2-4(5)9/h3-4,8-9H,1-2H2 |
| InChI Key | CXQAMTQEGSVLDJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H8Cl2O2 |
| Molecular Weight | 171.02 g/mol |
| Exact Mass | 169.9901349 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2,2-Dichloro-1,3-cyclopentanediol |
| NSC59627 |
| NSC-59627 |
| NSC263356 |
| NSC-263356 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9219 | 92.19% |
| Caco-2 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9810 | 98.10% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9467 | 94.67% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.9755 | 97.55% |
| CYP3A4 substrate | - | 0.6218 | 62.18% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.7014 | 70.14% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.7704 | 77.04% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.7521 | 75.21% |
| CYP2C8 inhibition | - | 0.9870 | 98.70% |
| CYP inhibitory promiscuity | - | 0.8332 | 83.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7451 | 74.51% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.8422 | 84.22% |
| Eye irritation | + | 0.7945 | 79.45% |
| Skin irritation | + | 0.5397 | 53.97% |
| Skin corrosion | - | 0.5347 | 53.47% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7094 | 70.94% |
| Micronuclear | - | 0.8173 | 81.73% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6152 | 61.52% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.5826 | 58.26% |
| Estrogen receptor binding | - | 0.7241 | 72.41% |
| Androgen receptor binding | - | 0.9379 | 93.79% |
| Thyroid receptor binding | - | 0.7491 | 74.91% |
| Glucocorticoid receptor binding | - | 0.7706 | 77.06% |
| Aromatase binding | - | 0.8775 | 87.75% |
| PPAR gamma | - | 0.7476 | 74.76% |
| Honey bee toxicity | - | 0.8389 | 83.89% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8382 | 83.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.02% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.01% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.09% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.70% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 246497 |
| LOTUS | LTS0119576 |
| wikiData | Q105103392 |