N1-Nitro-1,2-ethanediamine
| Internal ID | 237533fa-a218-48c1-86e1-ca1b67ba77ce |
| Taxonomy | Organic 1,3-dipolar compounds > Allyl-type 1,3-dipolar organic compounds > Organic nitro compounds > Nitramines |
| IUPAC Name | N-(2-aminoethyl)nitramide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2 |
| InChI Key | ITPVQLRLLYSOCJ-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C2H7N3O2 |
| Molecular Weight | 105.10 g/mol |
| Exact Mass | 105.053826475 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| N-(2-aminoethyl)nitramide |
| 58130-90-8 |
| N-Nitro-1,2-Ethanediamine |
| 1,2-Ethanediamine, N-nitro- |
| SCHEMBL9388259 |
| DTXSID70206850 |
| CHEBI:169084 |
| (2-AMINOETHYL)(NITRO)AMINE |
| AKOS006342751 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8860 | 88.60% |
| Caco-2 | - | 0.5552 | 55.52% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.4541 | 45.41% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.9100 | 91.00% |
| CYP3A4 substrate | - | 0.7167 | 71.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7799 | 77.99% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.7930 | 79.30% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8076 | 80.76% |
| CYP2C8 inhibition | - | 0.9715 | 97.15% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Danger | 0.4577 | 45.77% |
| Eye corrosion | - | 0.9013 | 90.13% |
| Eye irritation | + | 0.6815 | 68.15% |
| Skin irritation | - | 0.6640 | 66.40% |
| Skin corrosion | - | 0.8859 | 88.59% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7326 | 73.26% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7041 | 70.41% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5070 | 50.70% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5350 | 53.50% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | - | 0.8768 | 87.68% |
| Androgen receptor binding | - | 0.9283 | 92.83% |
| Thyroid receptor binding | - | 0.8109 | 81.09% |
| Glucocorticoid receptor binding | - | 0.8857 | 88.57% |
| Aromatase binding | - | 0.9013 | 90.13% |
| PPAR gamma | - | 0.8859 | 88.59% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9612 | 96.12% |
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 |
|---|---|---|---|---|
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.14% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.35% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.11% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 194053 |
| LOTUS | LTS0199836 |
| wikiData | Q77567820 |