2-((3-Aminopropyl)amino)ethanethiol
| Internal ID | f2bf53fe-4a99-498c-b95c-c9b903f7ca8d |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | 2-(3-aminopropylamino)ethanethiol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2 |
| InChI Key | YHPLKWQJMAYFCN-UHFFFAOYSA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C5H14N2S |
| Molecular Weight | 134.25 g/mol |
| Exact Mass | 134.08776963 g/mol |
| Topological Polar Surface Area (TPSA) | 39.10 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 31098-42-7 |
| 2-(3-aminopropylamino)ethanethiol |
| 2-((3-Aminopropyl)amino)ethanethiol |
| WR-1065 |
| WR 1065 |
| 2-[(3-aminopropyl)amino]ethanethiol |
| Ethanethiol, 2-[(3-aminopropyl)amino]- |
| NSC-647527 |
| N-(2-mercaptoethyl)-1,3-diaminopropane |
| Ethanethiol, 2-((3-aminopropyl)amino)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7522 | 75.22% |
| Caco-2 | + | 0.6022 | 60.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.9080 | 90.80% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.5255 | 52.55% |
| CYP3A4 substrate | - | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.8173 | 81.73% |
| CYP2D6 substrate | + | 0.5124 | 51.24% |
| CYP3A4 inhibition | - | 0.9563 | 95.63% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | + | 0.7639 | 76.39% |
| CYP2C8 inhibition | - | 0.9448 | 94.48% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | + | 0.9641 | 96.41% |
| Eye irritation | + | 0.7680 | 76.80% |
| Skin irritation | + | 0.7631 | 76.31% |
| Skin corrosion | + | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7336 | 73.36% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6212 | 62.12% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9362 | 93.62% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6645 | 66.45% |
| Acute Oral Toxicity (c) | III | 0.7745 | 77.45% |
| Estrogen receptor binding | - | 0.9602 | 96.02% |
| Androgen receptor binding | - | 0.8771 | 87.71% |
| Thyroid receptor binding | - | 0.8190 | 81.90% |
| Glucocorticoid receptor binding | - | 0.8836 | 88.36% |
| Aromatase binding | - | 0.8610 | 86.10% |
| PPAR gamma | - | 0.8691 | 86.91% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.7811 | 78.11% |
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 | 89.49% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.36% | 90.24% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 84.91% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.03% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.57% | 97.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.39% | 95.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.26% | 82.86% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.24% | 94.01% |
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 | 104807 |
| LOTUS | LTS0181357 |
| wikiData | Q27104998 |