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Name |
Sorbic acid vinyl ester
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Molecular Formula | C8H10O2 | |
IUPAC Name* |
ethenyl (2E,4E)-hexa-2,4-dienoate
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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+
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InChIKey |
ZHIUCPNDVATEDB-TWTPFVCWSA-N
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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 27.33% |
Volume Distribution (VD): | 0.818 | Fu: | 69.55% |
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 |
Clearance (CL): | 6.465 | Half-life (T1/2): | 0.851 |
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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