3-Chloro-5-(hydroxymethyl)benzene-1,2-diol
| Internal ID | a9d5ccb1-c6b8-49d6-9728-8250c38d5fc8 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Chlorocatechols > 3-chlorocatechols |
| IUPAC Name | 3-chloro-5-(hydroxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)Cl)CO |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)Cl)CO |
| InChI | InChI=1S/C7H7ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2 |
| InChI Key | KOJWRBCRDKOJEY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H7ClO3 |
| Molecular Weight | 174.58 g/mol |
| Exact Mass | 174.0083718 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 117654-20-3 |
| CHEMBL507386 |
| SCHEMBL13365218 |
| AKOS000125303 |
| DB-008297 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.6052 | 60.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8712 | 87.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7929 | 79.29% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9599 | 95.99% |
| P-glycoprotein inhibitior | - | 0.9813 | 98.13% |
| P-glycoprotein substrate | - | 0.9899 | 98.99% |
| CYP3A4 substrate | - | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7383 | 73.83% |
| CYP3A4 inhibition | - | 0.8175 | 81.75% |
| CYP2C9 inhibition | - | 0.6533 | 65.33% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.5220 | 52.20% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.5870 | 58.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6415 | 64.15% |
| Eye corrosion | - | 0.6518 | 65.18% |
| Eye irritation | + | 0.9483 | 94.83% |
| Skin irritation | + | 0.6992 | 69.92% |
| Skin corrosion | + | 0.5249 | 52.49% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7448 | 74.48% |
| Micronuclear | - | 0.5653 | 56.53% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8526 | 85.26% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6910 | 69.10% |
| Acute Oral Toxicity (c) | III | 0.7367 | 73.67% |
| Estrogen receptor binding | - | 0.5577 | 55.77% |
| Androgen receptor binding | + | 0.5924 | 59.24% |
| Thyroid receptor binding | - | 0.6029 | 60.29% |
| Glucocorticoid receptor binding | - | 0.6253 | 62.53% |
| Aromatase binding | - | 0.7432 | 74.32% |
| PPAR gamma | + | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.9613 | 96.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9030 | 90.30% |
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 | 98.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.66% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 88.45% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.56% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.50% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.15% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.02% | 96.95% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.76% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.30% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.46% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10419684 |
| LOTUS | LTS0080650 |
| wikiData | Q105143850 |