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Name |
2-(1H-Pyrrole-2-yl)quinoline-4(1H)-one
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Molecular Formula | C13H10N2O | |
IUPAC Name* |
2-(1H-pyrrol-2-yl)-1H-quinolin-4-one
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SMILES |
C1=CC=C2C(=C1)C(=O)C=C(N2)C3=CC=CN3
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InChI |
InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16)
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InChIKey |
FXVAPTYMWWKGAK-UHFFFAOYSA-N
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Synonyms |
Penicinoline E; 2-(1H-Pyrrole-2-yl)quinoline-4(1H)-one
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CAS | NA | |
PubChem CID | 71480896 | |
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: | 210.23 | ALogp: | 2.0 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 44.9 | Aromatic Rings: | 3 |
Heavy Atoms: | 16 | QED Weighted: | 0.636 |
Caco-2 Permeability: | -4.727 | MDCK Permeability: | 0.00000903 |
Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.098 |
30% Bioavailability (F30%): | 0.569 |
Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 79.09% |
Volume Distribution (VD): | 0.862 | Fu: | 16.16% |
CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.776 |
CYP2C19-inhibitor: | 0.442 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.92 |
CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.87 |
CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.155 |
Clearance (CL): | 4.527 | Half-life (T1/2): | 0.698 |
hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.209 |
Drug-inuced Liver Injury (DILI): | 0.746 | AMES Toxicity: | 0.786 |
Rat Oral Acute Toxicity: | 0.749 | Maximum Recommended Daily Dose: | 0.648 |
Skin Sensitization: | 0.673 | Carcinogencity: | 0.129 |
Eye Corrosion: | 0.138 | Eye Irritation: | 0.99 |
Respiratory Toxicity: | 0.99 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002699 | 0.578 | D0B1FE | 0.343 | ||||
ENC004683 | 0.552 | D02WCI | 0.318 | ||||
ENC000858 | 0.443 | D09LDR | 0.316 | ||||
ENC003571 | 0.437 | D08FTG | 0.315 | ||||
ENC005446 | 0.425 | D0J1MI | 0.310 | ||||
ENC002323 | 0.422 | D05EJG | 0.309 | ||||
ENC001109 | 0.417 | D0J6WW | 0.309 | ||||
ENC002154 | 0.414 | D0E4DW | 0.308 | ||||
ENC000663 | 0.410 | D0R2OA | 0.305 | ||||
ENC005053 | 0.388 | D0QV5T | 0.305 |