(6S)-1-methyl-6-propylpiperidin-3-ol
| Internal ID | f6ca588d-bfe6-4d5c-9b34-ee33d931a2a2 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (6S)-1-methyl-6-propylpiperidin-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H19NO/c1-3-4-8-5-6-9(11)7-10(8)2/h8-9,11H,3-7H2,1-2H3/t8-,9?/m0/s1 |
| InChI Key | MSYUGRASNIEUCW-IENPIDJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H19NO |
| Molecular Weight | 157.25 g/mol |
| Exact Mass | 157.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.9029 | 90.29% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4865 | 48.65% |
| OATP2B1 inhibitior | - | 0.8361 | 83.61% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.7610 | 76.10% |
| CYP3A4 substrate | - | 0.5779 | 57.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6326 | 63.26% |
| CYP3A4 inhibition | - | 0.9781 | 97.81% |
| CYP2C9 inhibition | - | 0.9583 | 95.83% |
| CYP2C19 inhibition | - | 0.9415 | 94.15% |
| CYP2D6 inhibition | - | 0.5635 | 56.35% |
| CYP1A2 inhibition | - | 0.8735 | 87.35% |
| CYP2C8 inhibition | - | 0.9915 | 99.15% |
| CYP inhibitory promiscuity | - | 0.9871 | 98.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9046 | 90.46% |
| Eye irritation | + | 0.8726 | 87.26% |
| Skin irritation | - | 0.5217 | 52.17% |
| Skin corrosion | + | 0.6608 | 66.08% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5729 | 57.29% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8404 | 84.04% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7294 | 72.94% |
| Acute Oral Toxicity (c) | III | 0.7781 | 77.81% |
| Estrogen receptor binding | - | 0.9125 | 91.25% |
| Androgen receptor binding | - | 0.9237 | 92.37% |
| Thyroid receptor binding | - | 0.7986 | 79.86% |
| Glucocorticoid receptor binding | - | 0.7948 | 79.48% |
| Aromatase binding | - | 0.8211 | 82.11% |
| PPAR gamma | - | 0.9304 | 93.04% |
| Honey bee toxicity | - | 0.9613 | 96.13% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8987 | 89.87% |
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 | 97.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.55% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.49% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.60% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.19% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.94% | 98.59% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.58% | 95.17% |
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 | 163189127 |
| LOTUS | LTS0134836 |
| wikiData | Q105171533 |