Guanidine
| Internal ID | d882be51-c989-4a66-8206-e3661eea58cd |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Guanidines |
| IUPAC Name | guanidine |
| SMILES (Canonical) | C(=N)(N)N |
| SMILES (Isomeric) | C(=N)(N)N |
| InChI | InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) |
| InChI Key | ZRALSGWEFCBTJO-UHFFFAOYSA-N |
| Popularity | 18,122 references in papers |
| Molecular Formula | CH5N3 |
| Molecular Weight | 59.07 g/mol |
| Exact Mass | 59.048347172 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| Iminourea |
| 113-00-8 |
| Aminomethanamidine |
| Carbamidine |
| Imidourea |
| Carbamamidine |
| Guanidin |
| Aminoformamidine |
| CHEBI:42820 |
| EINECS 204-021-8 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.6389 | 63.89% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.5748 | 57.48% |
| OATP2B1 inhibitior | - | 0.8761 | 87.61% |
| OATP1B1 inhibitior | + | 0.9868 | 98.68% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein substrate | - | 0.9922 | 99.22% |
| CYP3A4 substrate | - | 0.8809 | 88.09% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7657 | 76.57% |
| CYP3A4 inhibition | - | 0.9763 | 97.63% |
| CYP2C9 inhibition | - | 0.9588 | 95.88% |
| CYP2C19 inhibition | - | 0.9772 | 97.72% |
| CYP2D6 inhibition | - | 0.9695 | 96.95% |
| CYP1A2 inhibition | - | 0.9843 | 98.43% |
| CYP2C8 inhibition | - | 0.9958 | 99.58% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.9584 | 95.84% |
| Skin irritation | + | 0.5406 | 54.06% |
| Skin corrosion | + | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.9154 | 91.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7939 | 79.39% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5846 | 58.46% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | II | 0.5514 | 55.14% |
| Estrogen receptor binding | - | 0.9449 | 94.49% |
| Androgen receptor binding | - | 0.9514 | 95.14% |
| Thyroid receptor binding | - | 0.8639 | 86.39% |
| Glucocorticoid receptor binding | - | 0.9427 | 94.27% |
| Aromatase binding | - | 0.9068 | 90.68% |
| PPAR gamma | - | 0.8926 | 89.26% |
| Honey bee toxicity | - | 0.8945 | 89.45% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8752 | 87.52% |
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 |
|---|---|---|---|---|
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 92.77% | 97.88% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 83.68% | 89.49% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.51% | 96.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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