NPs Basic Information
|
Name |
Sorbic acid vinyl ester
|
| Molecular Formula | C8H10O2 | |
| IUPAC Name* |
ethenyl (2E,4E)-hexa-2,4-dienoate
|
|
| SMILES |
C/C=C/C=C/C(=O)OC=C
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|
| InChI |
InChI=1S/C8H10O2/c1-3-5-6-7-8(9)10-4-2/h3-7H,2H2,1H3/b5-3+,7-6+
|
|
| InChIKey |
ZHIUCPNDVATEDB-TWTPFVCWSA-N
|
|
| Synonyms |
Sorbic acid vinyl ester; 42739-26-4; Vinyl=sorbate; ethylene sorbate; ethenyl (2E,4E)-hexa-2,4-dienoate; SCHEMBL342553; 2,4-Hexadienoic acid vinyl ester; (2E,4E)-vinyl hexa-2,4-dienoate; MFCD00059387; AKOS025295317; Vinyl (2E,4E)-2,4-hexadienoate #
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|
| CAS | NA | |
| PubChem CID | 5368936 | |
| 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: | 138.16 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.259 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.495 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.108 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 27.33% |
| Volume Distribution (VD): | 0.818 | Fu: | 69.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.507 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.798 |
| CYP2C9-inhibitor: | 0.079 | CYP2C9-substrate: | 0.672 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.786 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.351 |
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ADMET: Excretion
| Clearance (CL): | 6.465 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.891 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.515 |
| Rat Oral Acute Toxicity: | 0.83 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.971 | Carcinogencity: | 0.87 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.773 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
| ENC001463 |  |
0.543 | D0A7MY |  |
0.205 | ||
| ENC001421 |  |
0.394 | D03ZFG |  |
0.164 | ||
| ENC004624 |  |
0.308 | D0FG6M |  |
0.157 | ||
| ENC005534 |  |
0.306 | D0B1IP |  |
0.155 | ||
| ENC000415 |  |
0.297 | D0T3NY |  |
0.153 | ||
| ENC002345 |  |
0.296 | D05QDC |  |
0.152 | ||
| ENC001725 |  |
0.289 | D0G3PI |  |
0.147 | ||
| ENC001748 |  |
0.286 | D00DKK |  |
0.147 | ||
| ENC002528 |  |
0.286 | D02DGU |  |
0.147 | ||
| ENC004396 |  |
0.283 | D0R3QY |  |
0.136 | ||