NPs Basic Information
|
Name |
Talafun
|
| Molecular Formula | C13H12O8 | |
| IUPAC Name* |
3-(2,5-dihydroxy-4-methoxybenzoyl)-4-methoxy-4-oxobut-2-enoicacid
|
|
| SMILES |
COC(=O)C(=CC(=O)O)C(=O)c1cc(O)c(OC)cc1O
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|
| InChI |
InChI=1S/C13H12O8/c1-20-10-5-8(14)6(3-9(10)15)12(18)7(4-11(16)17)13(19)21-2/h3-5,14-15H,1-2H3,(H,16,17)/b7-4-
|
|
| InChIKey |
DYBPDCNHCRZZTJ-DAXSKMNVSA-N
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|
| 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: | 296.23 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 130.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.182 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.284 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.86 | 20% Bioavailability (F20%): | 0.881 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.143 | Plasma Protein Binding (PPB): | 85.60% |
| Volume Distribution (VD): | 0.355 | Fu: | 10.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.279 | CYP1A2-substrate: | 0.521 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.451 | CYP2C9-substrate: | 0.317 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 4.421 | Half-life (T1/2): | 0.944 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.66 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.612 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.304 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.604 |
| Respiratory Toxicity: | 0.348 |
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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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