3,6,6-Trimethyl-cyclohex-2-enol
| Internal ID | 7896cfd1-d50d-4060-ad56-120d42b4eb90 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3,6,6-trimethylcyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O/c1-7-4-5-9(2,3)8(10)6-7/h6,8,10H,4-5H2,1-3H3 |
| InChI Key | NIIOBBZRLOQONL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16O |
| Molecular Weight | 140.22 g/mol |
| Exact Mass | 140.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 73741-62-5 |
| 3,6,6-trimethylcyclohex-2-en-1-ol |
| RefChem:1066041 |
| 2-Cyclohexen-1-ol, 3,6,6-trimethyl- |
| DTXSID40339780 |
| NIIOBBZRLOQONL-UHFFFAOYSA-N |
| 3,6,6-Trimethyl-2-cyclohexen-1-ol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9029 | 90.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5134 | 51.34% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein substrate | - | 0.9551 | 95.51% |
| CYP3A4 substrate | - | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7416 | 74.16% |
| CYP3A4 inhibition | - | 0.7578 | 75.78% |
| CYP2C9 inhibition | - | 0.7372 | 73.72% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.7740 | 77.40% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.6456 | 64.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.7990 | 79.90% |
| Eye irritation | + | 0.9811 | 98.11% |
| Skin irritation | + | 0.7979 | 79.79% |
| Skin corrosion | - | 0.7132 | 71.32% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5777 | 57.77% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.8250 | 82.50% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6984 | 69.84% |
| Acute Oral Toxicity (c) | III | 0.7449 | 74.49% |
| Estrogen receptor binding | - | 0.9583 | 95.83% |
| Androgen receptor binding | - | 0.7961 | 79.61% |
| Thyroid receptor binding | - | 0.9040 | 90.40% |
| Glucocorticoid receptor binding | - | 0.8852 | 88.52% |
| Aromatase binding | - | 0.9085 | 90.85% |
| PPAR gamma | - | 0.8821 | 88.21% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9493 | 94.93% |
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 | 92.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.65% | 97.09% |
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