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Name |
1-(4-hydroxy-2-methoxybenzofuran-5-yl) butan-1-one
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Molecular Formula | C13H14O4 | |
IUPAC Name* |
1-(4-hydroxy-2-methoxy-1-benzofuran-5-yl)butan-1-one
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SMILES |
CCCC(=O)c1ccc2oc(OC)cc2c1O
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InChI |
InChI=1S/C13H14O4/c1-3-4-10(14)8-5-6-11-9(13(8)15)7-12(16-2)17-11/h5-7,15H,3-4H2,1-2H3
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InChIKey |
UKSYYBIRFIGHIN-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 234.25 | ALogp: | 3.1 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.814 |
Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00002280 |
Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.474 |
Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 95.65% |
Volume Distribution (VD): | 0.62 | Fu: | 8.72% |
CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.935 |
CYP2C19-inhibitor: | 0.843 | CYP2C19-substrate: | 0.475 |
CYP2C9-inhibitor: | 0.646 | CYP2C9-substrate: | 0.877 |
CYP2D6-inhibitor: | 0.463 | CYP2D6-substrate: | 0.876 |
CYP3A4-inhibitor: | 0.239 | CYP3A4-substrate: | 0.225 |
Clearance (CL): | 8.966 | Half-life (T1/2): | 0.456 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.209 |
Drug-inuced Liver Injury (DILI): | 0.761 | AMES Toxicity: | 0.49 |
Rat Oral Acute Toxicity: | 0.371 | Maximum Recommended Daily Dose: | 0.212 |
Skin Sensitization: | 0.467 | Carcinogencity: | 0.787 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.648 |
Respiratory Toxicity: | 0.445 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002881 | 0.433 | D0Z3DY | 0.301 | ||||
ENC002235 | 0.431 | D0G5UB | 0.289 | ||||
ENC004413 | 0.410 | D0AN7B | 0.284 | ||||
ENC002568 | 0.394 | D05CKR | 0.284 | ||||
ENC005954 | 0.381 | D0Y6KO | 0.274 | ||||
ENC000967 | 0.377 | D07JGT | 0.274 | ||||
ENC001513 | 0.367 | D00KVO | 0.273 | ||||
ENC001111 | 0.349 | D01WJL | 0.267 | ||||
ENC003785 | 0.325 | D02XJY | 0.263 | ||||
ENC001515 | 0.324 | D07NAJ | 0.263 |