NPs Basic Information
|
Name |
2'-Acetoxy-7-chlorocitreorosein
|
| Molecular Formula | C18H13ClO7 | |
| IUPAC Name* |
(6-chloro-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
|
|
| SMILES |
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)OC
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|
| InChI |
InChI=1S/C18H13ClO7/c1-7(20)26-6-8-3-9-13(11(21)4-8)17(24)14-10(16(9)23)5-12(22)15(19)18(14)25-2/h3-5,21-22H,6H2,1-2H3
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|
| InChIKey |
OWTNKMFURYLDCW-UHFFFAOYSA-N
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|
| Synonyms |
2'-acetoxy-7-chlorocitreorosein
|
|
| CAS | NA | |
| PubChem CID | 139589444 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 376.7 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.97 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.605 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.879 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 97.94% |
| Volume Distribution (VD): | 0.645 | Fu: | 3.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.864 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.728 | CYP2C9-substrate: | 0.332 |
| CYP2D6-inhibitor: | 0.25 | CYP2D6-substrate: | 0.163 |
| CYP3A4-inhibitor: | 0.416 | CYP3A4-substrate: | 0.176 |
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ADMET: Excretion
| Clearance (CL): | 4.752 | Half-life (T1/2): | 0.358 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.769 |
| Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.604 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.294 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.045 |
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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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