NPs Basic Information
|
Name |
Aniduquinolone C
|
| Molecular Formula | C21H23NO4 | |
| IUPAC Name* |
(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one
|
|
| SMILES |
CC(=CCC1=C(C2=C(C=C1)NC(=O)[C@H]([C@@]2(C3=CC=CC=C3)O)OC)O)C
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|
| InChI |
InChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
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|
| InChIKey |
DRIVJEVMJVKUHC-CTNGQTDRSA-N
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|
| Synonyms |
Aniduquinolone C; CHEMBL2431782
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|
| CAS | NA | |
| PubChem CID | 72703462 | |
| ChEMBL ID | CHEMBL2431782 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 353.4 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.361 | Pgp-substrate: | 0.621 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.754 | Plasma Protein Binding (PPB): | 96.07% |
| Volume Distribution (VD): | 0.897 | Fu: | 3.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.109 | CYP1A2-substrate: | 0.279 |
| CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.768 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.619 |
| CYP2D6-inhibitor: | 0.139 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.782 |
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ADMET: Excretion
| Clearance (CL): | 5.844 | Half-life (T1/2): | 0.217 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.285 |
| Drug-inuced Liver Injury (DILI): | 0.797 | AMES Toxicity: | 0.455 |
| Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.117 |
| Skin Sensitization: | 0.757 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.364 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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