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Name |
Aflaquinolone F
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Molecular Formula | C15H13NO3 | |
IUPAC Name* |
(3S,4S)-3,4-dihydroxy-4-phenyl-1,3-dihydroquinolin-2-one
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SMILES |
C1=CC=C(C=C1)[C@]2([C@@H](C(=O)NC3=CC=CC=C32)O)O
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InChI |
InChI=1S/C15H13NO3/c17-13-14(18)16-12-9-5-4-8-11(12)15(13,19)10-6-2-1-3-7-10/h1-9,13,17,19H,(H,16,18)/t13-,15+/m1/s1
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InChIKey |
ICAOEYXCZNNQNW-HIFRSBDPSA-N
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Synonyms |
Aflaquinolone F; CHEMBL2024583; ZINC84619432
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CAS | NA | |
PubChem CID | 57381071 | |
ChEMBL ID | CHEMBL2024583 |
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: | 255.27 | ALogp: | 0.9 |
HBD: | 3 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 69.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 19 | QED Weighted: | 0.726 |
Caco-2 Permeability: | -5.01 | MDCK Permeability: | 0.00002070 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.92 |
Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.013 |
30% Bioavailability (F30%): | 0.017 |
Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 78.16% |
Volume Distribution (VD): | 1.81 | Fu: | 26.24% |
CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.086 |
CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.809 |
CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.155 |
CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.145 |
CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.886 |
Clearance (CL): | 2.298 | Half-life (T1/2): | 0.617 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.091 |
Drug-inuced Liver Injury (DILI): | 0.901 | AMES Toxicity: | 0.932 |
Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.952 |
Skin Sensitization: | 0.83 | Carcinogencity: | 0.025 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.123 |
Respiratory Toxicity: | 0.693 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004649 | 0.762 | D0E4DW | 0.473 | ||||
ENC002970 | 0.692 | D08FTG | 0.411 | ||||
ENC002969 | 0.569 | D0J5YC | 0.409 | ||||
ENC002862 | 0.569 | D09LDR | 0.405 | ||||
ENC004517 | 0.547 | D0B1FE | 0.403 | ||||
ENC004519 | 0.547 | D0P3JU | 0.365 | ||||
ENC004518 | 0.547 | D0QV5T | 0.357 | ||||
ENC004648 | 0.474 | D04QZD | 0.350 | ||||
ENC002563 | 0.462 | D0G1VX | 0.347 | ||||
ENC002968 | 0.432 | D0E0OG | 0.345 |