Hydron benzoate
| Internal ID | 0df3d31f-61d6-4ba0-8d27-97c3590143fb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | hydron benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| InChI Key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| Popularity | 143 references in papers |
| Molecular Formula | C7H6O2 |
| Molecular Weight | 122.12 g/mol |
| Exact Mass | 122.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.9531 | 95.31% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6791 | 67.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9680 | 96.80% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9950 | 99.50% |
| CYP3A4 substrate | - | 0.8324 | 83.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.9831 | 98.31% |
| CYP2C9 inhibition | - | 0.9630 | 96.30% |
| CYP2C19 inhibition | - | 0.9624 | 96.24% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.6943 | 69.43% |
| CYP2C8 inhibition | - | 0.8927 | 89.27% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5494 | 54.94% |
| Carcinogenicity (trinary) | Non-required | 0.7107 | 71.07% |
| Eye corrosion | + | 0.9365 | 93.65% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9486 | 94.86% |
| Skin corrosion | + | 0.6459 | 64.59% |
| Ames mutagenesis | - | 0.8670 | 86.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9550 | 95.50% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.5683 | 56.83% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.8395 | 83.95% |
| Estrogen receptor binding | - | 0.9412 | 94.12% |
| Androgen receptor binding | - | 0.9264 | 92.64% |
| Thyroid receptor binding | - | 0.8616 | 86.16% |
| Glucocorticoid receptor binding | - | 0.9485 | 94.85% |
| Aromatase binding | - | 0.8793 | 87.93% |
| PPAR gamma | - | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8718 | 87.18% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.37% | 94.62% |
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compound!
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