1-(3,5-Dichloro-4-methoxyphenyl)propane-1,2-diol
| Internal ID | ccf4ec77-5aec-45d0-9104-4262ae93ac96 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 1-(3,5-dichloro-4-methoxyphenyl)propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C(=C1)Cl)OC)Cl)O)O |
| SMILES (Isomeric) | CC(C(C1=CC(=C(C(=C1)Cl)OC)Cl)O)O |
| InChI | InChI=1S/C10H12Cl2O3/c1-5(13)9(14)6-3-7(11)10(15-2)8(12)4-6/h3-5,9,13-14H,1-2H3 |
| InChI Key | MDZJODGNHBYYAE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12Cl2O3 |
| Molecular Weight | 251.10 g/mol |
| Exact Mass | 250.0163496 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.6625 | 66.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8931 | 89.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.9626 | 96.26% |
| CYP3A4 substrate | - | 0.6539 | 65.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6612 | 66.12% |
| CYP3A4 inhibition | - | 0.9362 | 93.62% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.5504 | 55.04% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.9591 | 95.91% |
| CYP inhibitory promiscuity | - | 0.6723 | 67.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.4973 | 49.73% |
| Eye corrosion | + | 0.5536 | 55.36% |
| Eye irritation | - | 0.9230 | 92.30% |
| Skin irritation | + | 0.6899 | 68.99% |
| Skin corrosion | - | 0.5367 | 53.67% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6354 | 63.54% |
| Micronuclear | + | 0.5307 | 53.07% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | + | 0.6518 | 65.18% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | III | 0.7453 | 74.53% |
| Estrogen receptor binding | - | 0.6708 | 67.08% |
| Androgen receptor binding | - | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | - | 0.7325 | 73.25% |
| Aromatase binding | - | 0.8406 | 84.06% |
| PPAR gamma | + | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5227 | 52.27% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.13% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.27% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.65% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.73% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.72% | 90.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.28% | 92.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.37% | 87.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85213872 |
| LOTUS | LTS0256273 |
| wikiData | Q104171594 |