N1-(3-aminopropyl)butane-1,4-diamine sesquiphosphate
| Internal ID | e56f8bad-9aff-46a8-9c11-1c8a52c7f8f3 |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives |
| IUPAC Name | bis(N'-(3-aminopropyl)butane-1,4-diamine);phosphoric acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4/h2*10H,1-9H2;3*(H3,1,2,3,4) |
| InChI Key | RQFVSMCFDFGRDX-UHFFFAOYSA-N |
| Popularity | 49 references in papers |
| Molecular Formula | C14H47N6O12P3 |
| Molecular Weight | 584.48 g/mol |
| Exact Mass | 584.24648195 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 14 |
| 1945-32-0 |
| N'-(3-aminopropyl)butane-1,4-diamine;phosphoric acid |
| N1-(3-aminopropyl)butane-1,4-diamine sesquiphosphate |
| N-(3-Aminopropyl)-1,4-butanediamine/phosphoric acid,(1:x) |
| C14H47N6O12P3 |
| AKOS024427000 |
| FS15421 |
| CS-0204880 |
| T72522 |
| 4-azaniumylbutyl(3-azaniumylpropyl)ammonium;hydrogen phosphate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9481 | 94.81% |
| Caco-2 | - | 0.5126 | 51.26% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.4908 | 49.08% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9679 | 96.79% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein substrate | - | 0.6500 | 65.00% |
| CYP3A4 substrate | - | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3899 | 38.99% |
| CYP3A4 inhibition | - | 0.8540 | 85.40% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8736 | 87.36% |
| CYP2C8 inhibition | - | 0.9895 | 98.95% |
| CYP inhibitory promiscuity | - | 0.9895 | 98.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6542 | 65.42% |
| Eye corrosion | - | 0.8305 | 83.05% |
| Eye irritation | - | 0.5300 | 53.00% |
| Skin irritation | - | 0.6617 | 66.17% |
| Skin corrosion | - | 0.7515 | 75.15% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5649 | 56.49% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5308 | 53.08% |
| Acute Oral Toxicity (c) | III | 0.7337 | 73.37% |
| Estrogen receptor binding | - | 0.7738 | 77.38% |
| Androgen receptor binding | - | 0.7268 | 72.68% |
| Thyroid receptor binding | - | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | - | 0.7637 | 76.37% |
| Aromatase binding | - | 0.8329 | 83.29% |
| PPAR gamma | - | 0.6951 | 69.51% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.7653 | 76.53% |
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 |
|---|---|---|---|---|
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 95.40% | 94.01% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.36% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.69% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.55% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.73% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.64% | 92.86% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.56% | 95.00% |
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