NPs Basic Information
|
Name |
xylaripyone G
|
| Molecular Formula | C14H18O7 | |
| IUPAC Name* |
methyl2-(4-acetyloxybutyl)-4-methoxy-6-oxopyran-3-carboxylate
|
|
| SMILES |
COC(=O)c1c(OC)cc(=O)oc1CCCCOC(C)=O
|
|
| InChI |
InChI=1S/C14H18O7/c1-9(15)20-7-5-4-6-10-13(14(17)19-3)11(18-2)8-12(16)21-10/h8H,4-7H2,1-3H3
|
|
| InChIKey |
VPGXHQUGGCJCLQ-UHFFFAOYSA-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: | 298.29 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.637 | MDCK Permeability: | 0.00008200 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.124 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 43.68% |
| Volume Distribution (VD): | 0.627 | Fu: | 57.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.895 |
| CYP2C19-inhibitor: | 0.779 | CYP2C19-substrate: | 0.143 |
| CYP2C9-inhibitor: | 0.375 | CYP2C9-substrate: | 0.745 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.352 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.213 |
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ADMET: Excretion
| Clearance (CL): | 7.696 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.643 |
| Drug-inuced Liver Injury (DILI): | 0.88 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.197 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.385 |
| Respiratory Toxicity: | 0.098 |
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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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