NPs Basic Information
|
Name |
Sulfurous acid, octyl 2-pentyl ester
|
| Molecular Formula | C13H28O3S | |
| IUPAC Name* |
octyl pentan-2-yl sulfite
|
|
| SMILES |
CCCCCCCCOS(=O)OC(C)CCC
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|
| InChI |
InChI=1S/C13H28O3S/c1-4-6-7-8-9-10-12-15-17(14)16-13(3)11-5-2/h13H,4-12H2,1-3H3
|
|
| InChIKey |
BNXBRSVVGVEWKZ-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfurous acid, octyl 2-pentyl ester
|
|
| CAS | NA | |
| PubChem CID | 6421058 | |
| 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: | 5.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.478 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.935 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.534 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.636 | Plasma Protein Binding (PPB): | 96.61% |
| Volume Distribution (VD): | 1.161 | Fu: | 2.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.929 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.579 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.122 |
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ADMET: Excretion
| Clearance (CL): | 7.595 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.932 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.178 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.943 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.983 |
| 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 | ||
| ENC001793 |  |
0.717 | D05ATI |  |
0.382 | ||
| ENC001792 |  |
0.709 | D0Z5SM |  |
0.347 | ||
| ENC001795 |  |
0.610 | D00FGR |  |
0.312 | ||
| ENC001790 |  |
0.609 | D0AY9Q |  |
0.309 | ||
| ENC001796 |  |
0.593 | D0G2KD |  |
0.298 | ||
| ENC001155 |  |
0.566 | D00MLW |  |
0.297 | ||
| ENC001148 |  |
0.509 | D02MLW |  |
0.293 | ||
| ENC000854 |  |
0.500 | D01QLH |  |
0.278 | ||
| ENC001791 |  |
0.494 | D03ZJE |  |
0.277 | ||
| ENC000517 |  |
0.484 | D0XN8C |  |
0.277 | ||