1,6-Dichloro-2-methylhepta-1,5-dien-3-ol
| Internal ID | 2d7dc9a0-5485-4c34-9ae8-bfcf586d9fc3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 1,6-dichloro-2-methylhepta-1,5-dien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12Cl2O/c1-6(5-9)8(11)4-3-7(2)10/h3,5,8,11H,4H2,1-2H3 |
| InChI Key | AAGSVSIRUBZUSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12Cl2O |
| Molecular Weight | 195.08 g/mol |
| Exact Mass | 194.0265204 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1,6-Dichloro-2-methylhepta-1,5-dien-3-ol |
| DTXSID10759951 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6276 | 62.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4428 | 44.28% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.9424 | 94.24% |
| CYP3A4 substrate | - | 0.6040 | 60.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6982 | 69.82% |
| CYP3A4 inhibition | - | 0.8304 | 83.04% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | + | 0.5286 | 52.86% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.7593 | 75.93% |
| CYP2C8 inhibition | - | 0.9434 | 94.34% |
| CYP inhibitory promiscuity | - | 0.7905 | 79.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6818 | 68.18% |
| Carcinogenicity (trinary) | Non-required | 0.7434 | 74.34% |
| Eye corrosion | - | 0.5565 | 55.65% |
| Eye irritation | + | 0.5294 | 52.94% |
| Skin irritation | + | 0.6891 | 68.91% |
| Skin corrosion | + | 0.8035 | 80.35% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6931 | 69.31% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | + | 0.6638 | 66.38% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5077 | 50.77% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | - | 0.8765 | 87.65% |
| Androgen receptor binding | - | 0.9220 | 92.20% |
| Thyroid receptor binding | - | 0.8189 | 81.89% |
| Glucocorticoid receptor binding | - | 0.7200 | 72.00% |
| Aromatase binding | - | 0.8661 | 86.61% |
| PPAR gamma | - | 0.6599 | 65.99% |
| Honey bee toxicity | - | 0.6445 | 64.45% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4737 | 47.37% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.99% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.10% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.16% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.31% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.02% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.41% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71331364 |
| LOTUS | LTS0249796 |
| wikiData | Q82714255 |