NPs Basic Information
|
Name |
3-hydroxyepicoccone B
|
| Molecular Formula | C9H8O6 | |
| IUPAC Name* |
3,5,6,7-tetrahydroxy-4-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
Cc1c(O)c(O)c(O)c2c1C(O)OC2=O
|
|
| InChI |
InChI=1S/C9H8O6/c1-2-3-4(9(14)15-8(3)13)6(11)7(12)5(2)10/h8,10-13H,1H3
|
|
| InChIKey |
LRJRRFDRIJYNQL-UHFFFAOYSA-N
|
|
| 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: | 212.16 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.372 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.498 | MDCK Permeability: | 0.00000399 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.097 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 95.97% |
| Volume Distribution (VD): | 0.619 | Fu: | 12.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.128 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.239 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.024 |
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ADMET: Excretion
| Clearance (CL): | 11.474 | Half-life (T1/2): | 0.932 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.855 | AMES Toxicity: | 0.136 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.837 | Eye Irritation: | 0.887 |
| Respiratory Toxicity: | 0.124 |
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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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