Tropine hydrate
| Internal ID | b36552c9-5167-40be-8e6a-020f6b117cd3 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;hydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H15NO.H2O/c1-9-6-2-3-7(9)5-8(10)4-6;/h6-8,10H,2-5H2,1H3;1H2/t6-,7+,8?; |
| InChI Key | CUKOYCMHZJODGT-PAFGHYSMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H17NO2 |
| Molecular Weight | 159.23 g/mol |
| Exact Mass | 159.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 24.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 180515-56-4 |
| SCHEMBL228981 |
| AKOS024386415 |
| 345957-20-2 |
| AS-35313 |
| ST51037691 |
| (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol, oxamethane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.7071 | 70.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.6971 | 69.71% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9746 | 97.46% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.8716 | 87.16% |
| CYP3A4 substrate | - | 0.5768 | 57.68% |
| CYP2C9 substrate | + | 0.5655 | 56.55% |
| CYP2D6 substrate | + | 0.5513 | 55.13% |
| CYP3A4 inhibition | - | 0.9942 | 99.42% |
| CYP2C9 inhibition | - | 0.9510 | 95.10% |
| CYP2C19 inhibition | - | 0.9484 | 94.84% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.8459 | 84.59% |
| CYP2C8 inhibition | - | 0.9978 | 99.78% |
| CYP inhibitory promiscuity | - | 0.9885 | 98.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.9528 | 95.28% |
| Eye irritation | + | 0.9384 | 93.84% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6607 | 66.07% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6275 | 62.75% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4568 | 45.68% |
| Acute Oral Toxicity (c) | III | 0.6378 | 63.78% |
| Estrogen receptor binding | - | 0.8697 | 86.97% |
| Androgen receptor binding | - | 0.8740 | 87.40% |
| Thyroid receptor binding | - | 0.8491 | 84.91% |
| Glucocorticoid receptor binding | - | 0.8775 | 87.75% |
| Aromatase binding | - | 0.8635 | 86.35% |
| PPAR gamma | - | 0.9211 | 92.11% |
| Honey bee toxicity | - | 0.8897 | 88.97% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.9489 | 94.89% |
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 | 94.57% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.71% | 95.88% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.17% | 96.61% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.31% | 98.46% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.03% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.95% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.92% | 93.67% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.47% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.81% | 97.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.67% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.24% | 95.89% |
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