(1-Butyloctyl)cyclohexane
| Internal ID | 0d47e076-124b-449f-9575-91d5ca8bdde2 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | dodecan-5-ylcyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h17-18H,3-16H2,1-2H3 |
| InChI Key | KBVIBWSEPXLFGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H36 |
| Molecular Weight | 252.50 g/mol |
| Exact Mass | 252.281701148 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| dodecan-5-ylcyclohexane |
| Dodecane, 5-cyclohexyl- |
| 13151-85-4 |
| Cyclohexane, 1-butyloctyl |
| (1-Butyloctyl)cyclohexane # |
| SCHEMBL11680312 |
| KBVIBWSEPXLFGZ-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.8862 | 88.62% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6135 | 61.35% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9614 | 96.14% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6208 | 62.08% |
| P-glycoprotein inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein substrate | - | 0.7877 | 78.77% |
| CYP3A4 substrate | - | 0.5907 | 59.07% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.9255 | 92.55% |
| CYP2C19 inhibition | - | 0.9417 | 94.17% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.6585 | 65.85% |
| CYP2C8 inhibition | - | 0.8962 | 89.62% |
| CYP inhibitory promiscuity | - | 0.7492 | 74.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5656 | 56.56% |
| Eye corrosion | + | 0.9869 | 98.69% |
| Eye irritation | + | 0.9403 | 94.03% |
| Skin irritation | + | 0.6381 | 63.81% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.9337 | 93.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5983 | 59.83% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5225 | 52.25% |
| skin sensitisation | + | 0.9521 | 95.21% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8139 | 81.39% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4926 | 49.26% |
| Acute Oral Toxicity (c) | III | 0.7427 | 74.27% |
| Estrogen receptor binding | - | 0.4808 | 48.08% |
| Androgen receptor binding | - | 0.5992 | 59.92% |
| Thyroid receptor binding | - | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | - | 0.7887 | 78.87% |
| Aromatase binding | - | 0.7836 | 78.36% |
| PPAR gamma | - | 0.8512 | 85.12% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7321 | 73.21% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.80% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.73% | 91.81% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.17% | 90.24% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 94.68% | 98.57% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.49% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.86% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.13% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.18% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.91% | 95.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.40% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.67% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.15% | 99.18% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 87.07% | 95.27% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.89% | 99.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.84% | 98.33% |
| CHEMBL5331 | Q12866 | Proto-oncogene tyrosine-protein kinase MER | 86.02% | 91.67% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.52% | 96.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.20% | 96.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.96% | 95.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.48% | 93.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.78% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.61% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.09% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.45% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.20% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.70% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.24% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.07% | 92.68% |
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