NPs Basic Information
|
Name |
Sulfurous acid, nonyl 2-propyl ester
|
| Molecular Formula | C12H26O3S | |
| IUPAC Name* |
nonyl propan-2-yl sulfite
|
|
| SMILES |
CCCCCCCCCOS(=O)OC(C)C
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|
| InChI |
InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-11-14-16(13)15-12(2)3/h12H,4-11H2,1-3H3
|
|
| InChIKey |
VNJPNCNTXDKLLQ-UHFFFAOYSA-N
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|
| Synonyms |
Sulfurous acid, nonyl 2-propyl ester
|
|
| CAS | NA | |
| PubChem CID | 6420392 | |
| 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: | 250.4 | ALogp: | 5.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.502 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0.984 | Pgp-substrate: | 0.917 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.433 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.913 | Plasma Protein Binding (PPB): | 94.65% |
| Volume Distribution (VD): | 1.129 | Fu: | 3.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.913 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.518 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.154 |
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ADMET: Excretion
| Clearance (CL): | 7.167 | Half-life (T1/2): | 0.13 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.893 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.295 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.963 |
| Eye Corrosion: | 0.97 | Eye Irritation: | 0.986 |
| 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 | ||
| ENC001792 |  |
0.936 | D05ATI |  |
0.422 | ||
| ENC001790 |  |
0.786 | D0Z5SM |  |
0.380 | ||
| ENC001797 |  |
0.717 | D00FGR |  |
0.337 | ||
| ENC001791 |  |
0.620 | D0AY9Q |  |
0.323 | ||
| ENC001795 |  |
0.586 | D0Z5BC |  |
0.311 | ||
| ENC000558 |  |
0.571 | D0G2KD |  |
0.309 | ||
| ENC001796 |  |
0.566 | D0Y8DP |  |
0.308 | ||
| ENC000490 |  |
0.538 | D03ZJE |  |
0.304 | ||
| ENC000854 |  |
0.500 | D07ILQ |  |
0.300 | ||
| ENC000621 |  |
0.500 | D05QNO |  |
0.296 | ||