Butane-1,4-diamine hydrochloride
| Internal ID | f6cc33b6-7d3f-4eb2-be45-b50c49b1eb8c |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | butane-1,4-diamine;hydrochloride |
| SMILES (Canonical) | C(CCN)CN.Cl |
| SMILES (Isomeric) | C(CCN)CN.Cl |
| InChI | InChI=1S/C4H12N2.ClH/c5-3-1-2-4-6;/h1-6H2;1H |
| InChI Key | BPHGMWVJJCWDPB-UHFFFAOYSA-N |
| Popularity | 268 references in papers |
| Molecular Formula | C4H13ClN2 |
| Molecular Weight | 124.61 g/mol |
| Exact Mass | 124.0767261 g/mol |
| Topological Polar Surface Area (TPSA) | 52.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:177346 |
| Putrescine Hydrochloride |
| butane-1,4-diamine hydrochloride |
| NSC5861 |
| 1,4-Diaminobutane DiHCl |
| 68192-85-8 |
| SCHEMBL313163 |
| 1,4-Butanediamine,hydrochloride |
| CHEMBL1255652 |
| MFCD00190393 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9017 | 90.17% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.8370 | 83.70% |
| OATP2B1 inhibitior | - | 0.8682 | 86.82% |
| OATP1B1 inhibitior | + | 0.9824 | 98.24% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | - | 0.8285 | 82.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5429 | 54.29% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.8257 | 82.57% |
| CYP2C19 inhibition | - | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | - | 0.8268 | 82.68% |
| CYP2C8 inhibition | - | 0.9853 | 98.53% |
| CYP inhibitory promiscuity | - | 0.8219 | 82.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | + | 0.9313 | 93.13% |
| Eye irritation | + | 0.9208 | 92.08% |
| Skin irritation | + | 0.7599 | 75.99% |
| Skin corrosion | + | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6856 | 68.56% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5696 | 56.96% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5409 | 54.09% |
| Acute Oral Toxicity (c) | II | 0.6734 | 67.34% |
| Estrogen receptor binding | - | 0.9188 | 91.88% |
| Androgen receptor binding | - | 0.8267 | 82.67% |
| Thyroid receptor binding | - | 0.8418 | 84.18% |
| Glucocorticoid receptor binding | - | 0.7812 | 78.12% |
| Aromatase binding | - | 0.9139 | 91.39% |
| PPAR gamma | - | 0.8898 | 88.98% |
| Honey bee toxicity | - | 0.9239 | 92.39% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.8703 | 87.03% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.82% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.50% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.97% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.68% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.72% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.28% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.97% | 91.38% |
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