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Name |
Vaccinol N
|
Molecular Formula | C12H14O4 | |
IUPAC Name* |
2-[(1S)-4-hydroxy-1,3-dihydro-2-benzofuran-1-yl]ethyl acetate
|
|
SMILES |
CC(=O)OCC[C@H]1C2=C(CO1)C(=CC=C2)O
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|
InChI |
InChI=1S/C12H14O4/c1-8(13)15-6-5-12-9-3-2-4-11(14)10(9)7-16-12/h2-4,12,14H,5-7H2,1H3/t12-/m0/s1
|
|
InChIKey |
UJLQNWCADASPRU-LBPRGKRZSA-N
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|
Synonyms |
Vaccinol N
|
|
CAS | NA | |
PubChem CID | 156581473 | |
ChEMBL ID | NA |
Chemical Classification: |
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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 |
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 |
Molecular Weight: | 222.24 | ALogp: | 1.1 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.798 |
Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00002480 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.142 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.979 |
Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 16.89% |
Volume Distribution (VD): | 0.798 | Fu: | 77.94% |
CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.282 |
CYP2C19-inhibitor: | 0.22 | CYP2C19-substrate: | 0.507 |
CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.597 |
CYP2D6-inhibitor: | 0.178 | CYP2D6-substrate: | 0.668 |
CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.319 |
Clearance (CL): | 9.919 | Half-life (T1/2): | 0.862 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.369 |
Drug-inuced Liver Injury (DILI): | 0.353 | AMES Toxicity: | 0.944 |
Rat Oral Acute Toxicity: | 0.519 | Maximum Recommended Daily Dose: | 0.708 |
Skin Sensitization: | 0.705 | Carcinogencity: | 0.799 |
Eye Corrosion: | 0.13 | Eye Irritation: | 0.721 |
Respiratory Toxicity: | 0.364 |
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