6-Methylspiro[4.5]decan-6-ol
| Internal ID | df0d41ef-4439-48a3-96ec-0c958bdd6035 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 10-methylspiro[4.5]decan-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O/c1-10(12)6-2-3-7-11(10)8-4-5-9-11/h12H,2-9H2,1H3 |
| InChI Key | FMWYGDCRQTUHJN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H20O |
| Molecular Weight | 168.28 g/mol |
| Exact Mass | 168.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 14551-31-6 |
| Spiro[4.5]decan-6-ol, 6-methyl- |
| SCHEMBL2775799 |
| DTXSID30342809 |
| 6-methyl-spiro[4.5]decan-6-ol |
| 6-Methylspiro[4.5]decan-6-ol # |
![2D Structure of 6-Methylspiro[4.5]decan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/07/6-methylspiro45decan-6-ol.jpg "2D Structure of 6-Methylspiro[4.5]decan-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9107 | 91.07% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9609 | 96.09% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8759 | 87.59% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9887 | 98.87% |
| CYP3A4 substrate | - | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.7724 | 77.24% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.8253 | 82.53% |
| CYP2C19 inhibition | - | 0.8673 | 86.73% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | - | 0.6808 | 68.08% |
| CYP2C8 inhibition | - | 0.9907 | 99.07% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.8095 | 80.95% |
| Eye irritation | + | 0.9701 | 97.01% |
| Skin irritation | + | 0.8648 | 86.48% |
| Skin corrosion | - | 0.7701 | 77.01% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7052 | 70.52% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5493 | 54.93% |
| skin sensitisation | + | 0.6161 | 61.61% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5823 | 58.23% |
| Acute Oral Toxicity (c) | III | 0.8813 | 88.13% |
| Estrogen receptor binding | - | 0.8956 | 89.56% |
| Androgen receptor binding | - | 0.7181 | 71.81% |
| Thyroid receptor binding | - | 0.8428 | 84.28% |
| Glucocorticoid receptor binding | - | 0.8848 | 88.48% |
| Aromatase binding | - | 0.8530 | 85.30% |
| PPAR gamma | - | 0.8681 | 86.81% |
| Honey bee toxicity | - | 0.9658 | 96.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7379 | 73.79% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.14% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
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