NPs Basic Information
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Name |
3-O-methyl-9-O-methylfusarubin
|
| Molecular Formula | C17H18O7 | |
| IUPAC Name* |
6-hydroxy-3,7,9-trimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
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|
| SMILES |
COc1cc(OC)c2c(c1O)C(=O)C1=C(COC(C)(OC)C1)C2=O
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|
| InChI |
InChI=1S/C17H18O7/c1-17(23-4)6-8-9(7-24-17)15(19)12-10(21-2)5-11(22-3)16(20)13(12)14(8)18/h5,20H,6-7H2,1-4H3
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|
| InChIKey |
HTKDSIDCAMCWKM-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 334.32 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.908 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.231 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.106 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 87.01% |
| Volume Distribution (VD): | 0.95 | Fu: | 13.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.927 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.651 |
| CYP2C9-inhibitor: | 0.079 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.236 | CYP2D6-substrate: | 0.373 |
| CYP3A4-inhibitor: | 0.191 | CYP3A4-substrate: | 0.625 |
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ADMET: Excretion
| Clearance (CL): | 4.389 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.314 |
| Drug-inuced Liver Injury (DILI): | 0.698 | AMES Toxicity: | 0.647 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.163 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.068 |
| Respiratory Toxicity: | 0.67 |
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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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