NPs Basic Information
|
Name |
Sulfurous acid, butyl hexyl ester
|
| Molecular Formula | C10H22O3S | |
| IUPAC Name* |
butyl hexyl sulfite
|
|
| SMILES |
CCCCCCOS(=O)OCCCC
|
|
| InChI |
InChI=1S/C10H22O3S/c1-3-5-7-8-10-13-14(11)12-9-6-4-2/h3-10H2,1-2H3
|
|
| InChIKey |
GUQZPBBRYGCRRR-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfurous acid, butyl hexyl ester
|
|
| CAS | NA | |
| PubChem CID | 6420813 | |
| 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: | 222.35 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.456 | MDCK Permeability: | 0.00003360 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.973 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.243 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.939 | Plasma Protein Binding (PPB): | 93.43% |
| Volume Distribution (VD): | 0.555 | Fu: | 6.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.89 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.871 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.17 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 9.847 | Half-life (T1/2): | 0.209 |
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ADMET: Toxicity
| hERG Blockers: | 0.102 | Human Hepatotoxicity (H-HT): | 0.915 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.242 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.952 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC001795 |  |
0.776 | D0AY9Q |  |
0.350 | ||
| ENC001797 |  |
0.593 | D05ATI |  |
0.344 | ||
| ENC001793 |  |
0.566 | D01QLH |  |
0.326 | ||
| ENC001792 |  |
0.536 | D0Z5SM |  |
0.310 | ||
| ENC000855 |  |
0.523 | D00FGR |  |
0.281 | ||
| ENC000279 |  |
0.520 | D06ORU |  |
0.278 | ||
| ENC000854 |  |
0.490 | D00MLW |  |
0.255 | ||
| ENC000493 |  |
0.489 | D0H2SY |  |
0.250 | ||
| ENC000261 |  |
0.488 | D0XN8C |  |
0.241 | ||
| ENC000742 |  |
0.473 | D03ZJE |  |
0.241 | ||