3-Amino-5-hydroxybenzoic acid
| Internal ID | 6906c90a-31fb-44b3-b446-dcc75d889599 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-amino-5-hydroxybenzoic acid |
| SMILES (Canonical) | C1=C(C=C(C=C1N)O)C(=O)O |
| SMILES (Isomeric) | C1=C(C=C(C=C1N)O)C(=O)O |
| InChI | InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) |
| InChI Key | QPEJHSFTZVMSJH-UHFFFAOYSA-N |
| Popularity | 124 references in papers |
| Molecular Formula | C7H7NO3 |
| Molecular Weight | 153.14 g/mol |
| Exact Mass | 153.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 76045-71-1 |
| 3-Ahba |
| Benzoic acid, 3-amino-5-hydroxy- |
| UJU6MLE7KP |
| CHEBI:29507 |
| DTXSID20226947 |
| RefChem:911140 |
| DTXCID50149438 |
| 822-406-4 |
| AHBA |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6004 | 60.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9640 | 96.40% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9641 | 96.41% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.9809 | 98.09% |
| CYP3A4 substrate | - | 0.8147 | 81.47% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8002 | 80.02% |
| CYP3A4 inhibition | - | 0.7841 | 78.41% |
| CYP2C9 inhibition | - | 0.9050 | 90.50% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.9856 | 98.56% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | - | 0.9277 | 92.77% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6494 | 64.94% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | + | 0.9948 | 99.48% |
| Skin irritation | - | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9736 | 97.36% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8497 | 84.97% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7196 | 71.96% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6114 | 61.14% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | - | 0.8908 | 89.08% |
| Androgen receptor binding | - | 0.7108 | 71.08% |
| Thyroid receptor binding | - | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | - | 0.8302 | 83.02% |
| Aromatase binding | - | 0.8230 | 82.30% |
| PPAR gamma | - | 0.4918 | 49.18% |
| Honey bee toxicity | - | 0.9722 | 97.22% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.3850 | 38.50% |
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 | 89.11% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 88.24% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.20% | 94.42% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.91% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.45% | 95.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.56% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.52% | 96.09% |
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 | 127115 |
| LOTUS | LTS0214320 |
| wikiData | Q27110106 |