NPs Basic Information
|
Name |
Alternatiol
|
| Molecular Formula | C16H14O8 | |
| IUPAC Name* |
methyl (3S,3aR)-3,6-dihydroxy-8-methoxy-3a-methyl-2,5-dioxocyclopenta[c]isochromene-3-carboxylate
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|
| SMILES |
C[C@@]12C(=CC(=O)[C@@]1(C(=O)OC)O)C3=C(C(=CC(=C3)OC)O)C(=O)O2
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|
| InChI |
InChI=1S/C16H14O8/c1-15-9(6-11(18)16(15,21)14(20)23-3)8-4-7(22-2)5-10(17)12(8)13(19)24-15/h4-6,17,21H,1-3H3/t15-,16+/m1/s1
|
|
| InChIKey |
JRDAVVGGFQXOJL-CVEARBPZSA-N
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|
| Synonyms |
Alternatiol
|
|
| CAS | NA | |
| PubChem CID | 146682681 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 334.28 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.596 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.274 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.426 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.581 | 20% Bioavailability (F20%): | 0.956 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.382 | Plasma Protein Binding (PPB): | 76.49% |
| Volume Distribution (VD): | 1.247 | Fu: | 19.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.35 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.614 | CYP3A4-substrate: | 0.5 |
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ADMET: Excretion
| Clearance (CL): | 5.698 | Half-life (T1/2): | 0.318 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.524 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.849 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.375 |
| Skin Sensitization: | 0.126 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.498 |
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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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