2-Methyl-4-[(7H-purin-6-yl)amino]butane-1,2,3-triol
| Internal ID | 9ac50f39-ad14-44e2-b6c4-5be87d3a329b |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines |
| IUPAC Name | 2-methyl-4-(7H-purin-6-ylamino)butane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15N5O3/c1-10(18,3-16)6(17)2-11-8-7-9(13-4-12-7)15-5-14-8/h4-6,16-18H,2-3H2,1H3,(H2,11,12,13,14,15) |
| InChI Key | FKHYWNLUSRZJFP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H15N5O3 |
| Molecular Weight | 253.26 g/mol |
| Exact Mass | 253.11748936 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 2-Methyl-4-[(7H-purin-6-yl)amino]butane-1,2,3-triol |
| DTXSID30706785 |
| 6-(2,3,4-trihydroxy-3-methylbutylamino) purine |
![2D Structure of 2-Methyl-4-[(7H-purin-6-yl)amino]butane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-4-7h-purin-6-ylaminobutane-123-triol.jpg "2D Structure of 2-Methyl-4-[(7H-purin-6-yl)amino]butane-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9316 | 93.16% |
| Caco-2 | - | 0.7411 | 74.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5359 | 53.59% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8844 | 88.44% |
| P-glycoprotein inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein substrate | - | 0.6770 | 67.70% |
| CYP3A4 substrate | - | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.9872 | 98.72% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8122 | 81.22% |
| CYP2C8 inhibition | - | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8454 | 84.54% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6628 | 66.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4233 | 42.33% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8632 | 86.32% |
| Acute Oral Toxicity (c) | III | 0.5839 | 58.39% |
| Estrogen receptor binding | + | 0.6231 | 62.31% |
| Androgen receptor binding | + | 0.5737 | 57.37% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.6444 | 64.44% |
| Aromatase binding | + | 0.6230 | 62.30% |
| PPAR gamma | - | 0.5313 | 53.13% |
| Honey bee toxicity | - | 0.9254 | 92.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8069 | 80.69% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.01% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.46% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.33% | 91.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.52% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.12% | 89.34% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.73% | 97.23% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 81.75% | 94.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.55% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.95% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.76% | 100.00% |
| PubChem | 53803908 |
| LOTUS | LTS0208292 |
| wikiData | Q82640317 |