Allyl isothiocyanate
| Internal ID | 8de37661-e77d-45fa-bc34-3926a4484cfc |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 3-isothiocyanatoprop-1-ene |
| SMILES (Canonical) | C=CCN=C=S |
| SMILES (Isomeric) | C=CCN=C=S |
| InChI | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 |
| InChI Key | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
| Popularity | 2,690 references in papers |
| Molecular Formula | C4H5NS |
| Molecular Weight | 99.16 g/mol |
| Exact Mass | 99.01427034 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 57-06-7 |
| 3-isothiocyanatoprop-1-ene |
| AITC |
| Redskin |
| ALLYLISOTHIOCYANATE |
| Allylsenevol |
| Allylsenfoel |
| Oleum sinapis |
| Allylsevenolum |
| Senfoel |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | + | 0.6754 | 67.54% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.5384 | 53.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8962 | 89.62% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9872 | 98.72% |
| CYP3A4 substrate | - | 0.7248 | 72.48% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7460 | 74.60% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.8507 | 85.07% |
| CYP2C19 inhibition | - | 0.7564 | 75.64% |
| CYP2D6 inhibition | - | 0.8858 | 88.58% |
| CYP1A2 inhibition | + | 0.5886 | 58.86% |
| CYP2C8 inhibition | - | 0.9500 | 95.00% |
| CYP inhibitory promiscuity | - | 0.5590 | 55.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Warning | 0.5537 | 55.37% |
| Eye corrosion | + | 0.9679 | 96.79% |
| Eye irritation | + | 0.9647 | 96.47% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | + | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7115 | 71.15% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7178 | 71.78% |
| skin sensitisation | + | 0.6349 | 63.49% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6132 | 61.32% |
| Acute Oral Toxicity (c) | II | 0.7652 | 76.52% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.9417 | 94.17% |
| Thyroid receptor binding | - | 0.7877 | 78.77% |
| Glucocorticoid receptor binding | - | 0.8600 | 86.00% |
| Aromatase binding | - | 0.8746 | 87.46% |
| PPAR gamma | - | 0.8690 | 86.90% |
| Honey bee toxicity | + | 0.5869 | 58.69% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7121 | 71.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL340 | P08684 | Cytochrome P450 3A4 |
39810.7 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor |
250 nM 250 nM 1100 nM |
IC50 IC50 IC50 |
via Super-PRED
PMID: 25743213 PMID: 25743213 |
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
39810.7 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 |
1900 nM 580 nM 500 nM 1120 nM 398 nM 5754.4 nM 10471.29 nM 12022.64 nM 398 nM |
EC50 EC50 EC50 EC50 EC50 EC50 EC50 EC50 EC50 |
PMID: 20356305
PMID: 26263397 PMID: 24484240 PMID: 21741838 via Super-PRED PMID: 20806939 PMID: 20806939 PMID: 20806939 PMID: 20806939 |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.02% | 83.57% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.14% | 95.58% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.91% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 5971 |
| NPASS | NPC144939 |
| ChEMBL | CHEMBL233248 |
| LOTUS | LTS0233763 |
| wikiData | Q419406 |