NPs Basic Information
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Name |
1,4-Dihydroxy-3-methoxy-6-methylanthraquinone
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| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
1,4-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione
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| SMILES |
CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O
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| InChI |
InChI=1S/C16H12O5/c1-7-3-4-8-9(5-7)15(19)13-12(14(8)18)10(17)6-11(21-2)16(13)20/h3-6,17,20H,1-2H3
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| InChIKey |
IVJVOKCJFGMBTB-UHFFFAOYSA-N
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| Synonyms |
1,4-Dihydroxy-3-methoxy-6-methylanthraquinone; 1,4-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione; CHEMBL1224808; SCHEMBL23199031; 1,4-dihydroxy-2-methoxy-7-methylanthraquinone
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| CAS | NA | |
| PubChem CID | 12416403 | |
| ChEMBL ID | CHEMBL1224808 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 284.26 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.724 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 99.33% |
| Volume Distribution (VD): | 0.374 | Fu: | 1.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.826 |
| CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.77 | CYP2C9-substrate: | 0.518 |
| CYP2D6-inhibitor: | 0.681 | CYP2D6-substrate: | 0.299 |
| CYP3A4-inhibitor: | 0.577 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 6.46 | Half-life (T1/2): | 0.278 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.693 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.86 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.817 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.799 |
| Respiratory Toxicity: | 0.49 |
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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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