1-(3-Chloro-4-methoxyphenyl)-1,2-propanediol
| Internal ID | d8981d6e-45a7-4454-a39a-2adb0ca84be0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 1-(3-chloro-4-methoxyphenyl)propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)OC)Cl)O)O |
| SMILES (Isomeric) | CC(C(C1=CC(=C(C=C1)OC)Cl)O)O |
| InChI | InChI=1S/C10H13ClO3/c1-6(12)10(13)7-3-4-9(14-2)8(11)5-7/h3-6,10,12-13H,1-2H3 |
| InChI Key | AZXJGOGDICMETN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13ClO3 |
| Molecular Weight | 216.66 g/mol |
| Exact Mass | 216.0553220 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Trametol |
| 169217-47-4 |
| 1-(3-Chloro-4-methoxyphenyl)-1,2-propanediol |
| 627538-65-2 |
| 1-(3-CHLORO-4-METHOXYPHENYL)PROPANE-1,2-DIOL |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.6865 | 68.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8931 | 89.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9255 | 92.55% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.8888 | 88.88% |
| CYP3A4 substrate | - | 0.6200 | 62.00% |
| 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 | - | 0.8941 | 89.41% |
| CYP inhibitory promiscuity | - | 0.6723 | 67.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.4973 | 49.73% |
| Eye corrosion | + | 0.5536 | 55.36% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | + | 0.6899 | 68.99% |
| Skin corrosion | - | 0.5367 | 53.67% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5645 | 56.45% |
| Micronuclear | + | 0.5307 | 53.07% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| 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 | + | 0.4723 | 47.23% |
| Acute Oral Toxicity (c) | III | 0.7453 | 74.53% |
| Estrogen receptor binding | - | 0.8090 | 80.90% |
| Androgen receptor binding | - | 0.8081 | 80.81% |
| Thyroid receptor binding | - | 0.6892 | 68.92% |
| Glucocorticoid receptor binding | - | 0.8127 | 81.27% |
| Aromatase binding | - | 0.8748 | 87.48% |
| PPAR gamma | - | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.07% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.00% | 89.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.92% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.82% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.85% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.85% | 86.92% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.17% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.52% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.33% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 84126731 |
| LOTUS | LTS0098189 |
| wikiData | Q104086024 |