NPs Basic Information
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Name |
Sinopestalotiollide B
|
| Molecular Formula | C21H22O6 | |
| IUPAC Name* |
6-hydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
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| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)CC(C(=C)C)O)OC)C(=O)OC2
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| InChI |
InChI=1S/C21H22O6/c1-11(2)15(22)9-13-5-6-17-18(20(13)25-4)21(24)26-10-14-7-12(3)8-16(23)19(14)27-17/h5-8,15,22-23H,1,9-10H2,2-4H3
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| InChIKey |
MAEKLVMKQQLRRG-UHFFFAOYSA-N
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| Synonyms |
Sinopestalotiollide B; CHEMBL4215331
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|
| CAS | NA | |
| PubChem CID | 145974154 | |
| ChEMBL ID | CHEMBL4215331 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 370.4 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.614 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.904 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 95.33% |
| Volume Distribution (VD): | 0.731 | Fu: | 3.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.917 | CYP1A2-substrate: | 0.836 |
| CYP2C19-inhibitor: | 0.505 | CYP2C19-substrate: | 0.362 |
| CYP2C9-inhibitor: | 0.222 | CYP2C9-substrate: | 0.725 |
| CYP2D6-inhibitor: | 0.589 | CYP2D6-substrate: | 0.77 |
| CYP3A4-inhibitor: | 0.348 | CYP3A4-substrate: | 0.503 |
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ADMET: Excretion
| Clearance (CL): | 13.108 | Half-life (T1/2): | 0.531 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.228 | AMES Toxicity: | 0.173 |
| Rat Oral Acute Toxicity: | 0.838 | Maximum Recommended Daily Dose: | 0.938 |
| Skin Sensitization: | 0.652 | Carcinogencity: | 0.739 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.768 |
| Respiratory Toxicity: | 0.594 |
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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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