(S)-3,7-Dimethyloctan-1-ol
| Internal ID | 7d1447de-b476-40ce-bc4e-5c2a3e4eef9b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S)-3,7-dimethyloctan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1 |
| InChI Key | PRNCMAKCNVRZFX-JTQLQIEISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H22O |
| Molecular Weight | 158.28 g/mol |
| Exact Mass | 158.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| RefChem:407962 |
| S-3,7-Dimethyl-1-octanol |
| 68680-98-8 |
| (3S)-3,7-Dimethyloctan-1-Ol |
| MFCD00063216 |
| (S)-3,7-Dimethyl-1-octanol |
| (s)-3,7-dimethyl-octan-1-ol |
| 1-Octanol, 3,7-dimethyl-, (S)- |
| (S)-Dihydrocitronellol |
| (S)-3,7-dimethyloctanol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.9321 | 93.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8451 | 84.51% |
| OATP1B1 inhibitior | + | 0.9632 | 96.32% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9101 | 91.01% |
| P-glycoprotein inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein substrate | - | 0.8080 | 80.80% |
| CYP3A4 substrate | - | 0.7050 | 70.50% |
| CYP2C9 substrate | - | 0.8468 | 84.68% |
| CYP2D6 substrate | - | 0.7359 | 73.59% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.9940 | 99.40% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.7825 | 78.25% |
| Eye corrosion | + | 0.8657 | 86.57% |
| Eye irritation | + | 0.9923 | 99.23% |
| Skin irritation | + | 0.8356 | 83.56% |
| Skin corrosion | - | 0.9736 | 97.36% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5329 | 53.29% |
| skin sensitisation | + | 0.9536 | 95.36% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9812 | 98.12% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.8857 | 88.57% |
| Estrogen receptor binding | - | 0.9524 | 95.24% |
| Androgen receptor binding | - | 0.9174 | 91.74% |
| Thyroid receptor binding | - | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | - | 0.8233 | 82.33% |
| Aromatase binding | - | 0.8652 | 86.52% |
| PPAR gamma | - | 0.9116 | 91.16% |
| Honey bee toxicity | - | 0.9849 | 98.49% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8955 | 89.55% |
| Fish aquatic toxicity | - | 0.3849 | 38.49% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.89% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.92% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.05% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.00% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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