NPs Basic Information
|
Name |
Sulfurous acid, octadecyl 2-propyl ester
|
| Molecular Formula | C21H44O3S | |
| IUPAC Name* |
octadecyl propan-2-yl sulfite
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCOS(=O)OC(C)C
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|
| InChI |
InChI=1S/C21H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-25(22)24-21(2)3/h21H,4-20H2,1-3H3
|
|
| InChIKey |
NDGWBWGCQGULBA-UHFFFAOYSA-N
|
|
| Synonyms |
Sulfurous acid, octadecyl 2-propyl ester; isopropyl octadecyl sulfite
|
|
| CAS | NA | |
| PubChem CID | 6420358 | |
| 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: | 376.6 | ALogp: | 9.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.209 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.878 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.035 | Pgp-substrate: | 0.588 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.154 | Plasma Protein Binding (PPB): | 99.45% |
| Volume Distribution (VD): | 2.289 | Fu: | 1.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.092 | CYP1A2-substrate: | 0.309 |
| CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.417 |
| CYP2C9-inhibitor: | 0.097 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.053 |
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ADMET: Excretion
| Clearance (CL): | 5.477 | Half-life (T1/2): | 0.021 |
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ADMET: Toxicity
| hERG Blockers: | 0.249 | Human Hepatotoxicity (H-HT): | 0.699 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.55 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.901 |
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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 | ||
| ENC001790 |  |
0.789 | D00FGR |  |
0.570 | ||
| ENC001124 |  |
0.724 | D00AOJ |  |
0.568 | ||
| ENC000428 |  |
0.680 | D0Z5SM |  |
0.506 | ||
| ENC000666 |  |
0.679 | D07ILQ |  |
0.506 | ||
| ENC001792 |  |
0.662 | D05ATI |  |
0.439 | ||
| ENC000284 |  |
0.658 | D0T9TJ |  |
0.385 | ||
| ENC000429 |  |
0.658 | D0O1PH |  |
0.384 | ||
| ENC000521 |  |
0.658 | D00STJ |  |
0.381 | ||
| ENC000527 |  |
0.658 | D00MLW |  |
0.348 | ||
| ENC000497 |  |
0.654 | D0P1RL |  |
0.327 | ||