(s)-1-Phenyl-n-hexanol
| Internal ID | db3800d0-4412-4c18-b3e3-f36280be4a01 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (1S)-1-phenylhexan-1-ol |
| SMILES (Canonical) | CCCCCC(C1=CC=CC=C1)O |
| SMILES (Isomeric) | CCCCC[C@@H](C1=CC=CC=C1)O |
| InChI | InChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12-13H,2-3,5,10H2,1H3/t12-/m0/s1 |
| InChI Key | SVCRDVHXRDRHCP-LBPRGKRZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H18O |
| Molecular Weight | 178.27 g/mol |
| Exact Mass | 178.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 138381-77-8 |
| 1-Phenyl-hexan-1-ol |
| (s)-1-phenyl-n-hexanol |
| (1S)-1-phenylhexan-1-ol |
| CHEMBL149740 |
| MFCD16621864 |
| AKOS012669970 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9668 | 96.68% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4801 | 48.01% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.8431 | 84.31% |
| CYP3A4 substrate | - | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4365 | 43.65% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.8445 | 84.45% |
| CYP2C19 inhibition | - | 0.7634 | 76.34% |
| CYP2D6 inhibition | - | 0.8308 | 83.08% |
| CYP1A2 inhibition | + | 0.6541 | 65.41% |
| CYP2C8 inhibition | - | 0.9159 | 91.59% |
| CYP inhibitory promiscuity | - | 0.6927 | 69.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.5869 | 58.69% |
| Eye irritation | + | 0.8407 | 84.07% |
| Skin irritation | + | 0.8484 | 84.84% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5420 | 54.20% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5367 | 53.67% |
| skin sensitisation | + | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.6987 | 69.87% |
| Androgen receptor binding | - | 0.8173 | 81.73% |
| Thyroid receptor binding | - | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | - | 0.8486 | 84.86% |
| Aromatase binding | - | 0.8883 | 88.83% |
| PPAR gamma | - | 0.6025 | 60.25% |
| Honey bee toxicity | - | 0.9864 | 98.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5583 | 55.83% |
| Fish aquatic toxicity | + | 0.9001 | 90.01% |
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 | 98.09% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.61% | 94.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.02% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.46% | 93.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.48% | 93.81% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.31% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.27% | 93.31% |
| CHEMBL240 | Q12809 | HERG | 86.73% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.57% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.92% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.32% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11769111 |
| LOTUS | LTS0202655 |
| wikiData | Q105261843 |