Amino-propylcadaverine
| Internal ID | 429b7467-e7d3-48e0-b2e0-1ddb55397d09 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Hydrazines and derivatives > Alkylhydrazines |
| IUPAC Name | 5-[amino(propyl)amino]pentan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H21N3/c1-2-7-11(10)8-5-3-4-6-9/h2-10H2,1H3 |
| InChI Key | UPQABDVIEXSCCH-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H21N3 |
| Molecular Weight | 159.27 g/mol |
| Exact Mass | 159.173547683 g/mol |
| Topological Polar Surface Area (TPSA) | 55.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | + | 0.9155 | 91.55% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.8908 | 89.08% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.7794 | 77.94% |
| CYP3A4 substrate | - | 0.6174 | 61.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4429 | 44.29% |
| CYP3A4 inhibition | - | 0.8615 | 86.15% |
| CYP2C9 inhibition | - | 0.8507 | 85.07% |
| CYP2C19 inhibition | - | 0.8424 | 84.24% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.6924 | 69.24% |
| CYP2C8 inhibition | - | 0.9595 | 95.95% |
| CYP inhibitory promiscuity | - | 0.9705 | 97.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Danger | 0.4499 | 44.99% |
| Eye corrosion | + | 0.7985 | 79.85% |
| Eye irritation | + | 0.8342 | 83.42% |
| Skin irritation | + | 0.5958 | 59.58% |
| Skin corrosion | + | 0.8284 | 82.84% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5775 | 57.75% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6391 | 63.91% |
| skin sensitisation | - | 0.6629 | 66.29% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8145 | 81.45% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5943 | 59.43% |
| Acute Oral Toxicity (c) | III | 0.5730 | 57.30% |
| Estrogen receptor binding | - | 0.9435 | 94.35% |
| Androgen receptor binding | - | 0.8651 | 86.51% |
| Thyroid receptor binding | - | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | - | 0.8326 | 83.26% |
| Aromatase binding | - | 0.8660 | 86.60% |
| PPAR gamma | - | 0.8863 | 88.63% |
| Honey bee toxicity | - | 0.9718 | 97.18% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4272 | 42.72% |
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 | 95.84% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.12% | 87.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.08% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.07% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.01% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.12% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 129689912 |
| LOTUS | LTS0014770 |
| wikiData | Q104375702 |