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Name |
Ethyl alpha-d-glucopyranoside
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Molecular Formula | C8H16O6 | |
IUPAC Name* |
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
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SMILES |
CCO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
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InChI |
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6-,7-,8-/m0/s1
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InChIKey |
WYUFTYLVLQZQNH-BJNUKLAGSA-N
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Synonyms |
Ethyl hexopyranoside #; Ethyl .alpha.-d-glucopyranoside
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CAS | NA | |
PubChem CID | 91694274 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 208.21 | ALogp: | -1.8 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 99.4 | Aromatic Rings: | 1 |
Heavy Atoms: | 14 | QED Weighted: | 0.447 |
Caco-2 Permeability: | -5.251 | MDCK Permeability: | 0.00061959 |
Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.014 |
Human Intestinal Absorption (HIA): | 0.31 | 20% Bioavailability (F20%): | 0.011 |
30% Bioavailability (F30%): | 0.74 |
Blood-Brain-Barrier Penetration (BBB): | 0.258 | Plasma Protein Binding (PPB): | 14.62% |
Volume Distribution (VD): | 0.377 | Fu: | 74.78% |
CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.334 |
CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.446 |
CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.103 |
CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.13 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.03 |
Clearance (CL): | 1.661 | Half-life (T1/2): | 0.693 |
hERG Blockers: | 0.099 | Human Hepatotoxicity (H-HT): | 0.065 |
Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.234 |
Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.002 |
Skin Sensitization: | 0.421 | Carcinogencity: | 0.064 |
Eye Corrosion: | 0.031 | Eye Irritation: | 0.903 |
Respiratory Toxicity: | 0.026 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001062 | ![]() |
1.000 | D0H3KI | ![]() |
0.581 | ||
ENC000851 | ![]() |
0.739 | D0H2RI | ![]() |
0.511 | ||
ENC000661 | ![]() |
0.581 | D07NSU | ![]() |
0.511 | ||
ENC005608 | ![]() |
0.525 | D06BQU | ![]() |
0.484 | ||
ENC002431 | ![]() |
0.491 | D05ZYM | ![]() |
0.462 | ||
ENC004291 | ![]() |
0.476 | D0Z4EI | ![]() |
0.435 | ||
ENC003177 | ![]() |
0.441 | D0T5BC | ![]() |
0.435 | ||
ENC001625 | ![]() |
0.435 | D0I8RR | ![]() |
0.400 | ||
ENC003055 | ![]() |
0.434 | D01TNW | ![]() |
0.353 | ||
ENC003363 | ![]() |
0.411 | D0S0NK | ![]() |
0.337 |