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Name |
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
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Molecular Formula | C15H13NO4 | |
IUPAC Name* |
3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one;hydrate
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SMILES |
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)C3=CC(=CC=C3)O.O
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InChI |
InChI=1S/C15H11NO3.H2O/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18;/h1-8,17-18H,(H,16,19);1H2
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InChIKey |
IJEZOGQRMFJJDQ-UHFFFAOYSA-N
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Synonyms |
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate; 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one monohydrate
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CAS | NA | |
PubChem CID | 139081583 | |
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: | 271.27 | ALogp: | 1.8 |
HBD: | 4 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 70.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.632 |
Caco-2 Permeability: | -5.042 | MDCK Permeability: | 0.00001090 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.821 |
30% Bioavailability (F30%): | 0.305 |
Blood-Brain-Barrier Penetration (BBB): | 0.096 | Plasma Protein Binding (PPB): | 97.25% |
Volume Distribution (VD): | 0.355 | Fu: | 1.45% |
CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.121 |
CYP2C19-inhibitor: | 0.338 | CYP2C19-substrate: | 0.055 |
CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.792 |
CYP2D6-inhibitor: | 0.539 | CYP2D6-substrate: | 0.453 |
CYP3A4-inhibitor: | 0.499 | CYP3A4-substrate: | 0.14 |
Clearance (CL): | 5.596 | Half-life (T1/2): | 0.852 |
hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.09 |
Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.277 |
Rat Oral Acute Toxicity: | 0.114 | Maximum Recommended Daily Dose: | 0.023 |
Skin Sensitization: | 0.419 | Carcinogencity: | 0.22 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.531 |
Respiratory Toxicity: | 0.741 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000858 | 0.982 | D09LDR | 0.366 | ||||
ENC005446 | 0.750 | D02TJS | 0.355 | ||||
ENC005445 | 0.577 | D0QV5T | 0.353 | ||||
ENC001109 | 0.528 | D0P3JU | 0.345 | ||||
ENC003390 | 0.493 | D04BNP | 0.341 | ||||
ENC002926 | 0.437 | D0J6WW | 0.341 | ||||
ENC002154 | 0.427 | D0R2OA | 0.337 | ||||
ENC002323 | 0.414 | D0T5WK | 0.337 | ||||
ENC003516 | 0.410 | D06TJJ | 0.337 | ||||
ENC004650 | 0.410 | D0E3OF | 0.333 |