2-Azaniumyl-5-(diaminomethylideneamino)pentanoate
| Internal ID | 4107f165-0252-419f-ae21-6cbb206a5075 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | 2-azaniumyl-5-(diaminomethylideneamino)pentanoate |
| SMILES (Canonical) | C(CC(C(=O)[O-])[NH3+])CN=C(N)N |
| SMILES (Isomeric) | C(CC(C(=O)[O-])[NH3+])CN=C(N)N |
| InChI | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) |
| InChI Key | ODKSFYDXXFIFQN-UHFFFAOYSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C6H14N4O2 |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.11167570 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9045 | 90.45% |
| Caco-2 | - | 0.8126 | 81.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5556 | 55.56% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.8059 | 80.59% |
| CYP3A4 substrate | - | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.9186 | 91.86% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.9110 | 91.10% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.6792 | 67.92% |
| Skin irritation | - | 0.7113 | 71.13% |
| Skin corrosion | - | 0.7559 | 75.59% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6963 | 69.63% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.4132 | 41.32% |
| Estrogen receptor binding | - | 0.9132 | 91.32% |
| Androgen receptor binding | - | 0.8479 | 84.79% |
| Thyroid receptor binding | - | 0.7965 | 79.65% |
| Glucocorticoid receptor binding | - | 0.8405 | 84.05% |
| Aromatase binding | - | 0.8456 | 84.56% |
| PPAR gamma | - | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9308 | 93.08% |
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 | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.99% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.48% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.71% | 83.82% |
| CHEMBL204 | P00734 | Thrombin | 81.96% | 96.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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