4,5-Dimethylnonane
| Internal ID | 7e464f8b-86ac-4e2d-8ed9-81ecd14c1395 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 4,5-dimethylnonane |
| SMILES (Canonical) | CCCCC(C)C(C)CCC |
| SMILES (Isomeric) | CCCCC(C)C(C)CCC |
| InChI | InChI=1S/C11H24/c1-5-7-9-11(4)10(3)8-6-2/h10-11H,5-9H2,1-4H3 |
| InChI Key | JDNGDDOTBYZAGS-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C11H24 |
| Molecular Weight | 156.31 g/mol |
| Exact Mass | 156.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| Nonane, 4,5-dimethyl- |
| 5,6-Dimethyl-nonane |
| DTXSID00938273 |
| RefChem:96540 |
| DTXCID901366812 |
| JDNGDDOTBYZAGS-UHFFFAOYSA-N |
| 17302-23-7 |
| Dimethylnonane, 2,6- |
| 4,5-dimethyl-nonane |
| Dimethylnonane,2,6- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9603 | 96.03% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8390 | 83.90% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein inhibitior | - | 0.9484 | 94.84% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.7400 | 74.00% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9842 | 98.42% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.6549 | 65.49% |
| CYP2C8 inhibition | - | 0.9895 | 98.95% |
| CYP inhibitory promiscuity | - | 0.7959 | 79.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | + | 0.9906 | 99.06% |
| Eye irritation | + | 0.9766 | 97.66% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9086 | 90.86% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7854 | 78.54% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.8961 | 89.61% |
| Androgen receptor binding | - | 0.7632 | 76.32% |
| Thyroid receptor binding | - | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | - | 0.9354 | 93.54% |
| Aromatase binding | - | 0.8717 | 87.17% |
| PPAR gamma | - | 0.8901 | 89.01% |
| Honey bee toxicity | - | 0.9860 | 98.60% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.96% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.60% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.25% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.45% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.63% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.16% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.06% | 91.81% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.83% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.05% | 98.03% |
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