4,8,12,16-Tetraazanonadecane-1,19-diamine
| Internal ID | 8907cd41-1c3e-4e28-99fd-772fa1629b86 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | N'-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propyl]propane-1,3-diamine |
| SMILES (Canonical) | C(CN)CNCCCNCCCNCCCNCCCN |
| SMILES (Isomeric) | C(CN)CNCCCNCCCNCCCNCCCN |
| InChI | InChI=1S/C15H38N6/c16-6-1-8-18-10-3-12-20-14-5-15-21-13-4-11-19-9-2-7-17/h18-21H,1-17H2 |
| InChI Key | UJMCAHHGTKIXAU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H38N6 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.31579524 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| 63833-74-9 |
| SCHEMBL3159043 |
| DTXSID10436174 |
| 1,19-diamino-4,8,12,16-tetraazanonadecane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8764 | 87.64% |
| Caco-2 | - | 0.6109 | 61.09% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.9088 | 90.88% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9219 | 92.19% |
| P-glycoprotein inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein substrate | - | 0.5580 | 55.80% |
| CYP3A4 substrate | - | 0.7665 | 76.65% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | + | 0.5676 | 56.76% |
| CYP3A4 inhibition | - | 0.9628 | 96.28% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.9048 | 90.48% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | + | 0.7746 | 77.46% |
| CYP2C8 inhibition | - | 0.9676 | 96.76% |
| CYP inhibitory promiscuity | - | 0.9329 | 93.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6363 | 63.63% |
| Eye corrosion | + | 0.9951 | 99.51% |
| Eye irritation | + | 0.7587 | 75.87% |
| Skin irritation | + | 0.8049 | 80.49% |
| Skin corrosion | + | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7560 | 75.60% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | + | 0.4737 | 47.37% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4554 | 45.54% |
| Acute Oral Toxicity (c) | III | 0.8264 | 82.64% |
| Estrogen receptor binding | - | 0.6510 | 65.10% |
| Androgen receptor binding | - | 0.7547 | 75.47% |
| Thyroid receptor binding | - | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | - | 0.6558 | 65.58% |
| Aromatase binding | - | 0.4833 | 48.33% |
| PPAR gamma | - | 0.5537 | 55.37% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9035 | 90.35% |
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 | 90.11% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.65% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.64% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.61% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.65% | 94.01% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.32% | 93.18% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.72% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.81% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10149569 |
| LOTUS | LTS0023431 |
| wikiData | Q82251418 |