5-Chloro-2-(1-hydroxyethyl)-4-isocyanocyclopent-3-ene-1,2-diol
| Internal ID | a5c3a61c-611a-4fcf-97d8-96f7492db39e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 5-chloro-2-(1-hydroxyethyl)-4-isocyanocyclopent-3-ene-1,2-diol |
| SMILES (Canonical) | CC(C1(C=C(C(C1O)Cl)[N+]#[C-])O)O |
| SMILES (Isomeric) | CC(C1(C=C(C(C1O)Cl)[N+]#[C-])O)O |
| InChI | InChI=1S/C8H10ClNO3/c1-4(11)8(13)3-5(10-2)6(9)7(8)12/h3-4,6-7,11-13H,1H3 |
| InChI Key | CPHWWEVFVFERCX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10ClNO3 |
| Molecular Weight | 203.62 g/mol |
| Exact Mass | 203.0349209 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8281 | 82.81% |
| Caco-2 | - | 0.7954 | 79.54% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5635 | 56.35% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.8424 | 84.24% |
| CYP3A4 substrate | - | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.6451 | 64.51% |
| CYP2C19 inhibition | - | 0.6883 | 68.83% |
| CYP2D6 inhibition | - | 0.8676 | 86.76% |
| CYP1A2 inhibition | - | 0.6446 | 64.46% |
| CYP2C8 inhibition | - | 0.9524 | 95.24% |
| CYP inhibitory promiscuity | - | 0.6175 | 61.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7380 | 73.80% |
| Carcinogenicity (trinary) | Non-required | 0.4657 | 46.57% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | - | 0.8620 | 86.20% |
| Skin irritation | - | 0.6701 | 67.01% |
| Skin corrosion | - | 0.8486 | 84.86% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7653 | 76.53% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.6928 | 69.28% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5713 | 57.13% |
| Acute Oral Toxicity (c) | III | 0.5969 | 59.69% |
| Estrogen receptor binding | - | 0.6964 | 69.64% |
| Androgen receptor binding | - | 0.6354 | 63.54% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | - | 0.7624 | 76.24% |
| Aromatase binding | - | 0.8644 | 86.44% |
| PPAR gamma | - | 0.4940 | 49.40% |
| Honey bee toxicity | - | 0.7992 | 79.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6962 | 69.62% |
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 | 92.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
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 | 10176608 |
| LOTUS | LTS0047962 |
| wikiData | Q77625221 |