NPs Basic Information
|
Name |
Sulfimarin
|
| Molecular Formula | C10H8O3S | |
| IUPAC Name* |
8-methylsulfinylchromen-2-one
|
|
| SMILES |
CS(=O)C1=CC=CC2=C1OC(=O)C=C2
|
|
| InChI |
InChI=1S/C10H8O3S/c1-14(12)8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3
|
|
| InChIKey |
QCJKGBMZDGWKPO-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfimarin; Sulfimarine; CHEMBL1643640
|
|
| CAS | NA | |
| PubChem CID | 53316704 | |
| ChEMBL ID | CHEMBL1643640 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 208.24 | ALogp: | 1.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00005420 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.882 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 84.71% |
| Volume Distribution (VD): | 1.012 | Fu: | 19.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.917 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.279 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.327 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.558 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 8.821 | Half-life (T1/2): | 0.749 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.86 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.873 |
| Rat Oral Acute Toxicity: | 0.423 | Maximum Recommended Daily Dose: | 0.244 |
| Skin Sensitization: | 0.434 | Carcinogencity: | 0.98 |
| Eye Corrosion: | 0.05 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.942 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000025 |  |
0.479 | D08SKH |  |
0.393 | ||
| ENC001562 |  |
0.431 | D03GET |  |
0.271 | ||
| ENC001472 |  |
0.379 | D02WCI |  |
0.254 | ||
| ENC001524 |  |
0.356 | D0DJ1B |  |
0.246 | ||
| ENC001537 |  |
0.345 | D0R9OH |  |
0.246 | ||
| ENC001561 |  |
0.339 | D05CKR |  |
0.243 | ||
| ENC001623 |  |
0.339 | D0O6IZ |  |
0.243 | ||
| ENC003034 |  |
0.322 | D06REO |  |
0.241 | ||
| ENC000169 |  |
0.315 | D09WKB |  |
0.240 | ||
| ENC000675 |  |
0.315 | D01IEM |  |
0.239 | ||