rel-(1R,2R)-2-Hydroxy-2-(4-methoxyphenyl)-1-methylethyl 4-methoxybenzoate
| Internal ID | edf82553-6e42-4adc-b316-7890e1ec2b84 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)OC)O)OC(=O)C2=CC=C(C=C2)OC |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)OC(=O)C2=CC=C(C=C2)OC |
| InChI | InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3/t12-,17+/m0/s1 |
| InChI Key | MHJLKHNHGMUAPQ-YVEFUNNKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| rel-(1R,2R)-2-Hydroxy-2-(4-methoxyphenyl)-1-methylethyl 4-methoxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8877 | 88.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.8120 | 81.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5571 | 55.71% |
| P-glycoprotein inhibitior | - | 0.5192 | 51.92% |
| P-glycoprotein substrate | - | 0.8705 | 87.05% |
| CYP3A4 substrate | - | 0.6335 | 63.35% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.7764 | 77.64% |
| CYP3A4 inhibition | - | 0.8211 | 82.11% |
| CYP2C9 inhibition | - | 0.9499 | 94.99% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.6817 | 68.17% |
| CYP2C8 inhibition | - | 0.8897 | 88.97% |
| CYP inhibitory promiscuity | - | 0.8200 | 82.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6571 | 65.71% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.6981 | 69.81% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9949 | 99.49% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3813 | 38.13% |
| Micronuclear | + | 0.5474 | 54.74% |
| Hepatotoxicity | - | 0.6835 | 68.35% |
| skin sensitisation | - | 0.9507 | 95.07% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7096 | 70.96% |
| Acute Oral Toxicity (c) | III | 0.6250 | 62.50% |
| Estrogen receptor binding | + | 0.6386 | 63.86% |
| Androgen receptor binding | + | 0.6755 | 67.55% |
| Thyroid receptor binding | - | 0.6961 | 69.61% |
| Glucocorticoid receptor binding | + | 0.5749 | 57.49% |
| Aromatase binding | + | 0.6856 | 68.56% |
| PPAR gamma | + | 0.5389 | 53.89% |
| Honey bee toxicity | - | 0.9572 | 95.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9547 | 95.47% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.95% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.85% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.61% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.77% | 90.24% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.50% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.04% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.70% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.14% | 93.31% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.73% | 94.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.62% | 90.17% |
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compound!
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