3-Chloro-2,5-dihydroxybenzyl alcohol
| Internal ID | 6a7912c4-66fe-4f17-9199-f3bb314c263a |
| Taxonomy | Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids |
| IUPAC Name | 2-chloro-6-(hydroxymethyl)benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7ClO3/c8-6-2-5(10)1-4(3-9)7(6)11/h1-2,9-11H,3H2 |
| InChI Key | GUIGFYWMQAYTBT-UHFFFAOYSA-N |
| Popularity | 17 references 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 | 1.30 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 2-chloro-6-(hydroxymethyl)benzene-1,4-diol |
| Benzyl alcohol, 3-chloro-2,5-dihydroxy- |
| CHLOROGENTISYLALCOHOL |
| SCHEMBL6044205 |
| CHEMBL4128283 |
| GUIGFYWMQAYTBT-UHFFFAOYSA-N |
| 3-chloro-2,5-dihydroxybenzyl alcohol |
| AKOS030213180 |
| BS-1402 |
| PD195683 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | + | 0.5233 | 52.33% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8378 | 83.78% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9877 | 98.77% |
| CYP3A4 substrate | - | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7138 | 71.38% |
| CYP3A4 inhibition | - | 0.7645 | 76.45% |
| CYP2C9 inhibition | - | 0.6017 | 60.17% |
| CYP2C19 inhibition | - | 0.6326 | 63.26% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | + | 0.5127 | 51.27% |
| CYP2C8 inhibition | - | 0.7509 | 75.09% |
| CYP inhibitory promiscuity | + | 0.5971 | 59.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7084 | 70.84% |
| Carcinogenicity (trinary) | Non-required | 0.7295 | 72.95% |
| Eye corrosion | - | 0.8803 | 88.03% |
| Eye irritation | + | 0.9582 | 95.82% |
| Skin irritation | + | 0.6557 | 65.57% |
| Skin corrosion | - | 0.6477 | 64.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6924 | 69.24% |
| Micronuclear | - | 0.6640 | 66.40% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7689 | 76.89% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4560 | 45.60% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | - | 0.5584 | 55.84% |
| Androgen receptor binding | + | 0.6533 | 65.33% |
| Thyroid receptor binding | - | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | - | 0.6074 | 60.74% |
| Aromatase binding | - | 0.7114 | 71.14% |
| PPAR gamma | + | 0.6031 | 60.31% |
| Honey bee toxicity | - | 0.9525 | 95.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 98.53% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.57% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.87% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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 | 593615 |
| LOTUS | LTS0091910 |
| wikiData | Q75064240 |