4-Methylpentyl isothiocyanate
| Internal ID | d0e5484b-58d1-4427-8270-88494988a5f6 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanato-4-methylpentane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 |
| InChI Key | CZWUENKYXFGDIG-UHFFFAOYSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C7H13NS |
| Molecular Weight | 143.25 g/mol |
| Exact Mass | 143.07687059 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 17608-07-0 |
| DTXSID20334031 |
| RefChem:1071182 |
| DTXCID30285121 |
| 1-Isothiocyanato-4-methylpentane |
| Pentane, 1-isothiocyanato-4-methyl- |
| 529M73J4FE |
| UNII-529M73J4FE |
| Isohexyl isothiocyanate |
| SCHEMBL1021255 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | + | 0.8412 | 84.12% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7053 | 70.53% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9689 | 96.89% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9830 | 98.30% |
| P-glycoprotein substrate | - | 0.8464 | 84.64% |
| CYP3A4 substrate | - | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7167 | 71.67% |
| CYP3A4 inhibition | - | 0.9658 | 96.58% |
| CYP2C9 inhibition | - | 0.8952 | 89.52% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.8492 | 84.92% |
| CYP1A2 inhibition | - | 0.5592 | 55.92% |
| CYP2C8 inhibition | - | 0.9848 | 98.48% |
| CYP inhibitory promiscuity | - | 0.8961 | 89.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6991 | 69.91% |
| Eye corrosion | + | 0.9497 | 94.97% |
| Eye irritation | + | 0.9703 | 97.03% |
| Skin irritation | + | 0.7380 | 73.80% |
| Skin corrosion | + | 0.8270 | 82.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6991 | 69.91% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.6206 | 62.06% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5160 | 51.60% |
| Estrogen receptor binding | - | 0.7559 | 75.59% |
| Androgen receptor binding | - | 0.9406 | 94.06% |
| Thyroid receptor binding | - | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | - | 0.8978 | 89.78% |
| Aromatase binding | - | 0.7744 | 77.44% |
| PPAR gamma | - | 0.8814 | 88.14% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3632 | 36.32% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 91.55% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.93% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.97% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.43% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.73% | 90.71% |
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. |