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Name |
methyl-penicinoline
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Molecular Formula | C15H12N2O3 | |
IUPAC Name* |
methyl4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
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|
SMILES |
COC(=O)c1c(-c2ccc[nH]2)[nH]c2ccccc2c1=O
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InChI |
InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18)
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InChIKey |
JLCJALWTWUFLMZ-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: | 268.27 | ALogp: | 2.3 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 75.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.701 |
Caco-2 Permeability: | -4.997 | MDCK Permeability: | 0.00001200 |
Pgp-inhibitor: | 0.488 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.024 |
Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 77.44% |
Volume Distribution (VD): | 0.818 | Fu: | 17.34% |
CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.853 |
CYP2C19-inhibitor: | 0.629 | CYP2C19-substrate: | 0.085 |
CYP2C9-inhibitor: | 0.48 | CYP2C9-substrate: | 0.906 |
CYP2D6-inhibitor: | 0.278 | CYP2D6-substrate: | 0.687 |
CYP3A4-inhibitor: | 0.749 | CYP3A4-substrate: | 0.174 |
Clearance (CL): | 3.886 | Half-life (T1/2): | 0.622 |
hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.693 |
Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.104 |
Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.14 |
Skin Sensitization: | 0.598 | Carcinogencity: | 0.066 |
Eye Corrosion: | 0.03 | Eye Irritation: | 0.979 |
Respiratory Toxicity: | 0.981 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002699 | 0.790 | D0J1MI | 0.348 | ||||
ENC002926 | 0.552 | D0W7WC | 0.324 | ||||
ENC002154 | 0.473 | D01JGV | 0.320 | ||||
ENC001345 | 0.446 | D0U7GP | 0.320 | ||||
ENC004685 | 0.443 | D0E3OF | 0.312 | ||||
ENC001109 | 0.418 | D0H5MB | 0.308 | ||||
ENC001448 | 0.412 | D0E3SH | 0.307 | ||||
ENC005446 | 0.407 | D09WKB | 0.306 | ||||
ENC005053 | 0.392 | D05EJG | 0.303 | ||||
ENC005445 | 0.373 | D0R2OA | 0.300 |