4-(Hydroxymethyl)benzenediazonium
| Internal ID | 705cca68-934f-4ca0-9dd4-2426de04fbc3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 4-(hydroxymethyl)benzenediazonium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1 |
| InChI Key | BTKRSPXVXZNYGV-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C7H7N2O+ |
| Molecular Weight | 135.14 g/mol |
| Exact Mass | 135.055837851 g/mol |
| Topological Polar Surface Area (TPSA) | 48.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4-Hmbdi |
| 4-(Hydroxymethyl)benzenediazonium ion |
| 4-(Hydroxymethyl)benzenediazonium(1+) |
| 78246-53-4 |
| WO37VPG02W |
| 4-(hydroxymethyl)benzene-1-diazonium |
| Benzenediazonium, 4-(hydroxymethyl)- |
| 4-(hydroxymethyl)benzene diazonium ion |
| UNII-WO37VPG02W |
| SCHEMBL5376086 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8960 | 89.60% |
| Caco-2 | + | 0.9596 | 95.96% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7306 | 73.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8950 | 89.50% |
| P-glycoprotein inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein substrate | - | 0.9801 | 98.01% |
| CYP3A4 substrate | - | 0.7446 | 74.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7631 | 76.31% |
| CYP3A4 inhibition | - | 0.9386 | 93.86% |
| CYP2C9 inhibition | - | 0.6737 | 67.37% |
| CYP2C19 inhibition | - | 0.7094 | 70.94% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | + | 0.7254 | 72.54% |
| CYP2C8 inhibition | - | 0.9174 | 91.74% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.4838 | 48.38% |
| Eye corrosion | - | 0.6440 | 64.40% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7095 | 70.95% |
| Skin corrosion | - | 0.6843 | 68.43% |
| Ames mutagenesis | + | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7758 | 77.58% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6801 | 68.01% |
| skin sensitisation | - | 0.5854 | 58.54% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.7352 | 73.52% |
| Estrogen receptor binding | - | 0.8429 | 84.29% |
| Androgen receptor binding | - | 0.7138 | 71.38% |
| Thyroid receptor binding | - | 0.7726 | 77.26% |
| Glucocorticoid receptor binding | - | 0.9108 | 91.08% |
| Aromatase binding | - | 0.8437 | 84.37% |
| PPAR gamma | - | 0.6708 | 67.08% |
| Honey bee toxicity | - | 0.8640 | 86.40% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5074 | 50.74% |
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 | 88.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.24% | 90.24% |
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 | 122997 |
| LOTUS | LTS0016049 |
| wikiData | Q27292745 |