N(4)-(N-acetylaminopropyl)spermidine
| Internal ID | cef4266b-f924-4457-9d8e-e4ac57969452 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]acetamide |
| SMILES (Canonical) | CC(=O)NCCCN(CCCCN)CCCN |
| SMILES (Isomeric) | CC(=O)NCCCN(CCCCN)CCCN |
| InChI | InChI=1S/C12H28N4O/c1-12(17)15-8-5-11-16(10-4-7-14)9-3-2-6-13/h2-11,13-14H2,1H3,(H,15,17) |
| InChI Key | VHDZPLZYVXVOLF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H28N4O |
| Molecular Weight | 244.38 g/mol |
| Exact Mass | 244.22631153 g/mol |
| Topological Polar Surface Area (TPSA) | 84.40 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| N-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]acetamide |
| N-(3-(4-aminobutyl(3-aminopropyl)amino)propyl)acetamide |
| N-(3-((4-aminobutyl)(3-aminopropyl)amino)propyl)ethanimidate |
| N-{3-[(4-aminobutyl)(3-aminopropyl)amino]propyl}ethanimidate |
| RefChem:160685 |
| CHEBI:219057 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9193 | 91.93% |
| Caco-2 | - | 0.6814 | 68.14% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.8596 | 85.96% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7117 | 71.17% |
| P-glycoprotein inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein substrate | + | 0.6244 | 62.44% |
| CYP3A4 substrate | - | 0.5748 | 57.48% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3502 | 35.02% |
| CYP3A4 inhibition | - | 0.9442 | 94.42% |
| CYP2C9 inhibition | - | 0.9452 | 94.52% |
| CYP2C19 inhibition | - | 0.9436 | 94.36% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.7805 | 78.05% |
| CYP2C8 inhibition | - | 0.9920 | 99.20% |
| CYP inhibitory promiscuity | - | 0.9765 | 97.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.5266 | 52.66% |
| Eye corrosion | - | 0.6033 | 60.33% |
| Eye irritation | - | 0.7132 | 71.32% |
| Skin irritation | - | 0.6330 | 63.30% |
| Skin corrosion | - | 0.5290 | 52.90% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5168 | 51.68% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5781 | 57.81% |
| Acute Oral Toxicity (c) | III | 0.8240 | 82.40% |
| Estrogen receptor binding | - | 0.8288 | 82.88% |
| Androgen receptor binding | - | 0.8119 | 81.19% |
| Thyroid receptor binding | - | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | - | 0.6480 | 64.80% |
| Aromatase binding | - | 0.7115 | 71.15% |
| PPAR gamma | - | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.9476 | 94.76% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8009 | 80.09% |
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 | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.95% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.41% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.21% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.97% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.93% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.05% | 93.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.69% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.36% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588726 |
| LOTUS | LTS0162462 |
| wikiData | Q105286338 |