NPs Basic Information
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Name |
Rubrofusarin-6-O-alpha-D-ribofuranoside
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| Molecular Formula | C20H20O9 | |
| IUPAC Name* |
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
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| SMILES |
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O
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| InChI |
InChI=1S/C20H20O9/c1-8-3-11(22)16-12(27-8)5-9-4-10(26-2)6-13(15(9)18(16)24)28-20-19(25)17(23)14(7-21)29-20/h3-6,14,17,19-21,23-25H,7H2,1-2H3/t14-,17-,19-,20+/m1/s1
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| InChIKey |
SIZIWNVEXFRCBS-JRJVTICQSA-N
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| Synonyms |
Rubrofusarin-6-O-alpha-D-ribofuranoside
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|
| CAS | NA | |
| PubChem CID | 139587610 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 404.4 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 135.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.822 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.931 |
| Human Intestinal Absorption (HIA): | 0.31 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.963 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.107 | Plasma Protein Binding (PPB): | 74.09% |
| Volume Distribution (VD): | 0.958 | Fu: | 16.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.743 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.39 |
| CYP2C9-inhibitor: | 0.06 | CYP2C9-substrate: | 0.678 |
| CYP2D6-inhibitor: | 0.137 | CYP2D6-substrate: | 0.388 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 4.689 | Half-life (T1/2): | 0.609 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.742 | AMES Toxicity: | 0.61 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.165 |
| Skin Sensitization: | 0.671 | Carcinogencity: | 0.263 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.047 |
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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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