1,16-Diamino-4,8,13-triazahexadecane
| Internal ID | 0f2312ae-daab-4159-9b8a-8ddbb82c0da8 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | N-(3-aminopropyl)-N'-[3-(3-aminopropylamino)propyl]butane-1,4-diamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H33N5/c14-6-3-10-16-8-1-2-9-17-12-5-13-18-11-4-7-15/h16-18H,1-15H2 |
| InChI Key | RXOMMWRZPQYBPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H33N5 |
| Molecular Weight | 259.44 g/mol |
| Exact Mass | 259.27359607 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| SCHEMBL5360676 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7800 | 78.00% |
| Caco-2 | - | 0.6116 | 61.16% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.9073 | 90.73% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9691 | 96.91% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8910 | 89.10% |
| P-glycoprotein inhibitior | - | 0.8903 | 89.03% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.7478 | 74.78% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | + | 0.5676 | 56.76% |
| CYP3A4 inhibition | - | 0.9703 | 97.03% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | + | 0.8770 | 87.70% |
| CYP2C8 inhibition | - | 0.9727 | 97.27% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6532 | 65.32% |
| Eye corrosion | + | 0.9900 | 99.00% |
| Eye irritation | + | 0.8653 | 86.53% |
| Skin irritation | + | 0.8252 | 82.52% |
| Skin corrosion | + | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6313 | 63.13% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | + | 0.5217 | 52.17% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.9513 | 95.13% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.6931 | 69.31% |
| Estrogen receptor binding | - | 0.7964 | 79.64% |
| Androgen receptor binding | - | 0.7557 | 75.57% |
| Thyroid receptor binding | - | 0.5769 | 57.69% |
| Glucocorticoid receptor binding | - | 0.7509 | 75.09% |
| Aromatase binding | - | 0.6073 | 60.73% |
| PPAR gamma | - | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.9361 | 93.61% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8743 | 87.43% |
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 |
|---|---|---|---|---|
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.84% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.40% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.82% | 94.01% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.71% | 90.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.33% | 93.18% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.64% | 91.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.13% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13633911 |
| LOTUS | LTS0078567 |
| wikiData | Q77280484 |