(C-azaniumylcarbonimidoyl)-(3-methylbut-2-enyl)azanium sulfate
| Internal ID | 66d31c8f-595e-406f-a6d3-7883df02b3ff |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Organic sulfuric acids |
| IUPAC Name | (C-azaniumylcarbonimidoyl)-(3-methylbut-2-enyl)azanium sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4) |
| InChI Key | IMNZDWZLEPDBAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H15N3O4S |
| Molecular Weight | 225.27 g/mol |
| Exact Mass | 225.07832714 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7296 | 72.96% |
| Caco-2 | + | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4980 | 49.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9409 | 94.09% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | - | 0.9747 | 97.47% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.9553 | 95.53% |
| CYP2C9 inhibition | - | 0.7487 | 74.87% |
| CYP2C19 inhibition | - | 0.7324 | 73.24% |
| CYP2D6 inhibition | - | 0.8696 | 86.96% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6144 | 61.44% |
| Eye corrosion | - | 0.9450 | 94.50% |
| Eye irritation | - | 0.5908 | 59.08% |
| Skin irritation | - | 0.7033 | 70.33% |
| Skin corrosion | - | 0.8443 | 84.43% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6187 | 61.87% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7865 | 78.65% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6608 | 66.08% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | - | 0.9381 | 93.81% |
| Androgen receptor binding | - | 0.9171 | 91.71% |
| Thyroid receptor binding | - | 0.7771 | 77.71% |
| Glucocorticoid receptor binding | - | 0.8467 | 84.67% |
| Aromatase binding | - | 0.7504 | 75.04% |
| PPAR gamma | - | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.7043 | 70.43% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8716 | 87.16% |
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 | 87.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.23% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.25% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.63% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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