N-isobutylmethanesulfinamide
| Internal ID | 48971ba3-0430-4449-8bad-c11bc6f5ede7 |
| Taxonomy | Organic acids and derivatives > Sulfinic acids and derivatives > Sulfinic acid amides |
| IUPAC Name | N-(2-methylpropyl)methanesulfinamide |
| SMILES (Canonical) | CC(C)CNS(=O)C |
| SMILES (Isomeric) | CC(C)CNS(=O)C |
| InChI | InChI=1S/C5H13NOS/c1-5(2)4-6-8(3)7/h5-6H,4H2,1-3H3 |
| InChI Key | VFLDFAWXTAXWNN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H13NOS |
| Molecular Weight | 135.23 g/mol |
| Exact Mass | 135.07178521 g/mol |
| Topological Polar Surface Area (TPSA) | 48.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5530 | 55.30% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6118 | 61.18% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9595 | 95.95% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.9316 | 93.16% |
| CYP3A4 substrate | - | 0.7203 | 72.03% |
| CYP2C9 substrate | + | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.9703 | 97.03% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.6237 | 62.37% |
| CYP2C8 inhibition | - | 0.9933 | 99.33% |
| CYP inhibitory promiscuity | - | 0.9006 | 90.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6196 | 61.96% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.8413 | 84.13% |
| Eye irritation | + | 0.9657 | 96.57% |
| Skin irritation | - | 0.6242 | 62.42% |
| Skin corrosion | - | 0.7071 | 70.71% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7861 | 78.61% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7942 | 79.42% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5587 | 55.87% |
| Estrogen receptor binding | - | 0.9628 | 96.28% |
| Androgen receptor binding | - | 0.8667 | 86.67% |
| Thyroid receptor binding | - | 0.8167 | 81.67% |
| Glucocorticoid receptor binding | - | 0.9581 | 95.81% |
| Aromatase binding | - | 0.8815 | 88.15% |
| PPAR gamma | - | 0.9333 | 93.33% |
| Honey bee toxicity | - | 0.7837 | 78.37% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5619 | 56.19% |
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 | 91.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.42% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.26% | 83.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.11% | 97.29% |
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 | 72437066 |
| LOTUS | LTS0233261 |
| wikiData | Q105285360 |