2-Chlorobenzene-1,3,5-triol
| Internal ID | 3b8cd963-619a-4c6b-8100-427591079ad8 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives |
| IUPAC Name | 2-chlorobenzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H5ClO3/c7-6-4(9)1-3(8)2-5(6)10/h1-2,8-10H |
| InChI Key | XHGZCXPDKIEKNY-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C6H5ClO3 |
| Molecular Weight | 160.55 g/mol |
| Exact Mass | 159.9927217 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 84743-76-0 |
| 2-Chlorophloroglucinol |
| salzsaurem Phloroglucin |
| SCHEMBL11881446 |
| MFCD20133692 |
| AKOS005266875 |
| BS-17575 |
| CS-0116795 |
| D81278 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | + | 0.7948 | 79.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8427 | 84.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9262 | 92.62% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9954 | 99.54% |
| CYP3A4 substrate | - | 0.7540 | 75.40% |
| CYP2C9 substrate | - | 0.6786 | 67.86% |
| CYP2D6 substrate | - | 0.7100 | 71.00% |
| CYP3A4 inhibition | - | 0.6824 | 68.24% |
| CYP2C9 inhibition | + | 0.6096 | 60.96% |
| CYP2C19 inhibition | + | 0.5454 | 54.54% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | + | 0.6359 | 63.59% |
| CYP2C8 inhibition | - | 0.8508 | 85.08% |
| CYP inhibitory promiscuity | + | 0.6322 | 63.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6314 | 63.14% |
| Carcinogenicity (trinary) | Non-required | 0.6627 | 66.27% |
| Eye corrosion | + | 0.7654 | 76.54% |
| Eye irritation | + | 0.9887 | 98.87% |
| Skin irritation | + | 0.8942 | 89.42% |
| Skin corrosion | + | 0.6554 | 65.54% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6895 | 68.95% |
| Micronuclear | + | 0.5801 | 58.01% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9535 | 95.35% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.4748 | 47.48% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | - | 0.4836 | 48.36% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7442 | 74.42% |
| Aromatase binding | - | 0.7845 | 78.45% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.9497 | 94.97% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 | 96.87% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.14% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 90.73% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.75% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.80% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.23% | 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 | 14992074 |
| LOTUS | LTS0015581 |
| wikiData | Q105328104 |