Pentyl isothiocyanate
| Internal ID | abcb9908-31f9-4848-961f-b65fec068fb3 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanatopentane |
| SMILES (Canonical) | CCCCCN=C=S |
| SMILES (Isomeric) | CCCCCN=C=S |
| InChI | InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 |
| InChI Key | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C6H11NS |
| Molecular Weight | 129.23 g/mol |
| Exact Mass | 129.06122053 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 629-12-9 |
| 1-Isothiocyanatopentane |
| Amyl isothiocyanate |
| 1-pentyl isothiocyanate |
| n-Pentyl isothiocyanate |
| Pentane, 1-isothiocyanato- |
| KL6U8NL15R |
| EINECS 211-075-6 |
| FEMA NO. 4417 |
| DTXSID10212071 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.9202 | 92.02% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7278 | 72.78% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein inhibitior | - | 0.9851 | 98.51% |
| P-glycoprotein substrate | - | 0.8810 | 88.10% |
| CYP3A4 substrate | - | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7128 | 71.28% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.7440 | 74.40% |
| CYP2D6 inhibition | - | 0.7830 | 78.30% |
| CYP1A2 inhibition | + | 0.6247 | 62.47% |
| CYP2C8 inhibition | - | 0.9133 | 91.33% |
| CYP inhibitory promiscuity | - | 0.6569 | 65.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | + | 0.9429 | 94.29% |
| Eye irritation | + | 0.9182 | 91.82% |
| Skin irritation | + | 0.7534 | 75.34% |
| Skin corrosion | + | 0.7714 | 77.14% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7059 | 70.59% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7224 | 72.24% |
| skin sensitisation | + | 0.5685 | 56.85% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8692 | 86.92% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6628 | 66.28% |
| Acute Oral Toxicity (c) | III | 0.5493 | 54.93% |
| Estrogen receptor binding | - | 0.7806 | 78.06% |
| Androgen receptor binding | - | 0.8985 | 89.85% |
| Thyroid receptor binding | - | 0.7083 | 70.83% |
| Glucocorticoid receptor binding | - | 0.8868 | 88.68% |
| Aromatase binding | - | 0.8506 | 85.06% |
| PPAR gamma | - | 0.8542 | 85.42% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7050 | 70.50% |
| Fish aquatic toxicity | + | 0.8439 | 84.39% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.42% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.04% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.56% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.69% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.53% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.99% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.72% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.51% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.50% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 80.88% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |