NPs Basic Information
|
Name |
Diaportinol
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
3-[(2R)-2,3-dihydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one
|
|
| SMILES |
COC1=CC(=C2C(=C1)C=C(OC2=O)C[C@H](CO)O)O
|
|
| InChI |
InChI=1S/C13H14O6/c1-18-9-2-7-3-10(4-8(15)6-14)19-13(17)12(7)11(16)5-9/h2-3,5,8,14-16H,4,6H2,1H3/t8-/m1/s1
|
|
| InChIKey |
BINZCYYNWOVDRD-MRVPVSSYSA-N
|
|
| Synonyms |
Diaportinol; CHEMBL4161822
|
|
| CAS | NA | |
| PubChem CID | 10849348 | |
| ChEMBL ID | CHEMBL4161822 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 266.25 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.089 | MDCK Permeability: | 0.00005440 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.523 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.168 | Plasma Protein Binding (PPB): | 72.15% |
| Volume Distribution (VD): | 0.992 | Fu: | 24.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.913 | CYP1A2-substrate: | 0.592 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.203 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.533 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 9.388 | Half-life (T1/2): | 0.705 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.537 |
| Drug-inuced Liver Injury (DILI): | 0.736 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.616 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.508 |
| Respiratory Toxicity: | 0.033 |
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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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