1-(4-(Hydroxymethyl)phenyl)hexan-1-ol
| Internal ID | 48daa420-e950-47cf-b9a7-7be45651bffb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-[4-(hydroxymethyl)phenyl]hexan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 |
| InChI Key | LMRVOUWMTBCVPJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 1-(4-(Hydroxymethyl)phenyl)hexan-1-ol |
| RefChem:74393 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.9169 | 91.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5497 | 54.97% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.8979 | 89.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | - | 0.6838 | 68.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3772 | 37.72% |
| CYP3A4 inhibition | - | 0.5448 | 54.48% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.7473 | 74.73% |
| CYP2D6 inhibition | - | 0.8020 | 80.20% |
| CYP1A2 inhibition | + | 0.5543 | 55.43% |
| CYP2C8 inhibition | - | 0.8670 | 86.70% |
| CYP inhibitory promiscuity | - | 0.6601 | 66.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6692 | 66.92% |
| Eye corrosion | - | 0.8907 | 89.07% |
| Eye irritation | + | 0.8186 | 81.86% |
| Skin irritation | - | 0.5901 | 59.01% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6922 | 69.22% |
| skin sensitisation | + | 0.6259 | 62.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.7186 | 71.86% |
| Estrogen receptor binding | + | 0.7076 | 70.76% |
| Androgen receptor binding | - | 0.6315 | 63.15% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | - | 0.7137 | 71.37% |
| Aromatase binding | - | 0.7553 | 75.53% |
| PPAR gamma | + | 0.5452 | 54.52% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.7594 | 75.94% |
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 | 98.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.18% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.63% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.30% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.10% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.93% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.75% | 93.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.62% | 93.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.37% | 94.01% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.01% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139587105 |
| LOTUS | LTS0250914 |
| wikiData | Q77521548 |