2-(Dodecylamino)-5-hydroxybenzoic acid
| Internal ID | af34d7ce-c09c-42a2-a6ef-b68f627dd46b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2-(dodecylamino)-5-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-18-13-12-16(21)15-17(18)19(22)23/h12-13,15,20-21H,2-11,14H2,1H3,(H,22,23) |
| InChI Key | JAPQUVPMHKLXTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H31NO3 |
| Molecular Weight | 321.50 g/mol |
| Exact Mass | 321.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.5357 | 53.57% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.7997 | 79.97% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6410 | 64.10% |
| P-glycoprotein inhibitior | - | 0.7812 | 78.12% |
| P-glycoprotein substrate | + | 0.7454 | 74.54% |
| CYP3A4 substrate | - | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.5718 | 57.18% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8713 | 87.13% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.7227 | 72.27% |
| CYP1A2 inhibition | + | 0.5153 | 51.53% |
| CYP2C8 inhibition | - | 0.5616 | 56.16% |
| CYP inhibitory promiscuity | - | 0.7892 | 78.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7237 | 72.37% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.7074 | 70.74% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7021 | 70.21% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5310 | 53.10% |
| skin sensitisation | - | 0.7676 | 76.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4497 | 44.97% |
| Acute Oral Toxicity (c) | III | 0.7281 | 72.81% |
| Estrogen receptor binding | + | 0.7020 | 70.20% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.8234 | 82.34% |
| Glucocorticoid receptor binding | - | 0.4636 | 46.36% |
| Aromatase binding | - | 0.5205 | 52.05% |
| PPAR gamma | + | 0.8943 | 89.43% |
| Honey bee toxicity | - | 0.9934 | 99.34% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5553 | 55.53% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.60% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.22% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.28% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.19% | 90.71% |
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 | 163138933 |
| LOTUS | LTS0028234 |
| wikiData | Q105123926 |