NPs Basic Information
|
Name |
Sulfurous acid, hexyl heptyl ester
|
| Molecular Formula | C13H28O3S | |
| IUPAC Name* |
heptyl hexyl sulfite
|
|
| SMILES |
CCCCCCCOS(=O)OCCCCCC
|
|
| InChI |
InChI=1S/C13H28O3S/c1-3-5-7-9-11-13-16-17(14)15-12-10-8-6-4-2/h3-13H2,1-2H3
|
|
| InChIKey |
RHVYNJNKXFDNPB-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfurous acid, hexyl heptyl ester
|
|
| CAS | NA | |
| PubChem CID | 6420730 | |
| ChEMBL ID | NA |
*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: | 264.43 | ALogp: | 5.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.451 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0.98 | Pgp-substrate: | 0.947 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.664 | Plasma Protein Binding (PPB): | 96.90% |
| Volume Distribution (VD): | 0.952 | Fu: | 1.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.863 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.727 |
| CYP2C9-inhibitor: | 0.095 | CYP2C9-substrate: | 0.271 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 8.691 | Half-life (T1/2): | 0.097 |
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ADMET: Toxicity
| hERG Blockers: | 0.191 | Human Hepatotoxicity (H-HT): | 0.888 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.921 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC001796 |  |
0.776 | D05ATI |  |
0.462 | ||
| ENC001127 |  |
0.655 | D0Z5SM |  |
0.417 | ||
| ENC000279 |  |
0.635 | D00FGR |  |
0.367 | ||
| ENC001797 |  |
0.610 | D00MLW |  |
0.347 | ||
| ENC001792 |  |
0.610 | D0XN8C |  |
0.338 | ||
| ENC001793 |  |
0.586 | D07ILQ |  |
0.333 | ||
| ENC000473 |  |
0.580 | D0O1PH |  |
0.310 | ||
| ENC000272 |  |
0.577 | D0Y8DP |  |
0.309 | ||
| ENC001790 |  |
0.576 | D0AY9Q |  |
0.304 | ||
| ENC000854 |  |
0.574 | D05QNO |  |
0.297 | ||