1,5-Diaminopentane dihydrochloride
| Internal ID | 959d93f1-ad4c-477a-aefa-30582890c9a0 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | pentane-1,5-diamine;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H14N2.ClH/c6-4-2-1-3-5-7;/h1-7H2;1H |
| InChI Key | RLNAIWYXIAJDTN-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C5H15ClN2 |
| Molecular Weight | 138.64 g/mol |
| Exact Mass | 138.0923762 g/mol |
| Topological Polar Surface Area (TPSA) | 52.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1,5-Diaminopentane dihydrochloride |
| 1476-39-7 |
| NSC5862 |
| pentane-1,5-diamine;hydrochloride |
| Pentamethylenediamine dihydrochloride |
| 1,5-diaminopentane dihcl |
| NSC-5862 |
| SCHEMBL344248 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | + | 0.8439 | 84.39% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.8288 | 82.88% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9845 | 98.45% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9562 | 95.62% |
| CYP3A4 substrate | - | 0.8120 | 81.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5429 | 54.29% |
| CYP3A4 inhibition | - | 0.8782 | 87.82% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.7687 | 76.87% |
| CYP2C8 inhibition | - | 0.9809 | 98.09% |
| CYP inhibitory promiscuity | - | 0.8585 | 85.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | + | 0.9334 | 93.34% |
| Eye irritation | + | 0.9067 | 90.67% |
| Skin irritation | + | 0.7752 | 77.52% |
| Skin corrosion | + | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7431 | 74.31% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7592 | 75.92% |
| skin sensitisation | - | 0.5679 | 56.79% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5807 | 58.07% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5434 | 54.34% |
| Acute Oral Toxicity (c) | III | 0.7350 | 73.50% |
| Estrogen receptor binding | - | 0.9393 | 93.93% |
| Androgen receptor binding | - | 0.8090 | 80.90% |
| Thyroid receptor binding | - | 0.8551 | 85.51% |
| Glucocorticoid receptor binding | - | 0.8190 | 81.90% |
| Aromatase binding | - | 0.9154 | 91.54% |
| PPAR gamma | - | 0.8935 | 89.35% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7483 | 74.83% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.40% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.82% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.50% | 93.18% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.52% | 90.24% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.78% | 91.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.69% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.68% | 96.95% |
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