NPs Basic Information
|
Name |
Sulfurous acid, 2-propyl tridecyl ester
|
| Molecular Formula | C16H34O3S | |
| IUPAC Name* |
propan-2-yl tridecyl sulfite
|
|
| SMILES |
CCCCCCCCCCCCCOS(=O)OC(C)C
|
|
| InChI |
InChI=1S/C16H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(17)19-16(2)3/h16H,4-15H2,1-3H3
|
|
| InChIKey |
OOONNLUBRNIRBT-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfurous acid, 2-propyl tridecyl ester; sulfurous acid-2-propyl tridecyl ester
|
|
| CAS | NA | |
| PubChem CID | 6420355 | |
| 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: | 306.5 | ALogp: | 7.1 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.371 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.769 | Pgp-substrate: | 0.864 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.527 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 1.708 | Fu: | 1.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.123 | CYP1A2-substrate: | 0.835 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.194 | CYP2C9-substrate: | 0.844 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.057 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 6.035 | Half-life (T1/2): | 0.053 |
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ADMET: Toxicity
| hERG Blockers: | 0.092 | Human Hepatotoxicity (H-HT): | 0.837 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.935 |
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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 |  |
0.839 | D0Z5SM |  |
0.549 | ||
| ENC001791 |  |
0.789 | D05ATI |  |
0.537 | ||
| ENC001793 |  |
0.786 | D00FGR |  |
0.472 | ||
| ENC000247 |  |
0.652 | D07ILQ |  |
0.450 | ||
| ENC001797 |  |
0.609 | D00AOJ |  |
0.398 | ||
| ENC000422 |  |
0.600 | D0O1PH |  |
0.386 | ||
| ENC000803 |  |
0.600 | D0P1RL |  |
0.366 | ||
| ENC000316 |  |
0.597 | D0T9TJ |  |
0.363 | ||
| ENC000489 |  |
0.597 | D05QNO |  |
0.351 | ||
| ENC000642 |  |
0.578 | D00MLW |  |
0.333 | ||