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Name |
3-Ethyl-4,5-dihydroxycyclopent-2-enone
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Molecular Formula | C7H10O3 | |
IUPAC Name* |
3-ethyl-4,5-dihydroxycyclopent-2-en-1-one
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SMILES |
CCC1=CC(=O)C(C1O)O
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InChI |
InChI=1S/C7H10O3/c1-2-4-3-5(8)7(10)6(4)9/h3,6-7,9-10H,2H2,1H3
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InChIKey |
XROXABYYTCTJTE-UHFFFAOYSA-N
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Synonyms |
3-ethyl-4,5-dihydroxycyclopent-2-enone
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CAS | NA | |
PubChem CID | 75077361 | |
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: | 142.15 | ALogp: | -0.8 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.544 |
Caco-2 Permeability: | -4.454 | MDCK Permeability: | 0.00004500 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.066 |
Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 26.71% |
Volume Distribution (VD): | 0.284 | Fu: | 58.47% |
CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.249 |
CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.647 |
CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.284 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.251 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.248 |
Clearance (CL): | 7.272 | Half-life (T1/2): | 0.704 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.061 |
Drug-inuced Liver Injury (DILI): | 0.315 | AMES Toxicity: | 0.216 |
Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.034 |
Skin Sensitization: | 0.181 | Carcinogencity: | 0.053 |
Eye Corrosion: | 0.213 | Eye Irritation: | 0.967 |
Respiratory Toxicity: | 0.469 |
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