NPs Basic Information
|
Name |
xylariahgin A
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
4-(4-ethyl-5-oxooxolan-2-yl)pyran-2-one
|
|
| SMILES |
CCC1CC(c2ccoc(=O)c2)OC1=O
|
|
| InChI |
InChI=1S/C11H12O4/c1-2-7-5-9(15-11(7)13)8-3-4-14-10(12)6-8/h3-4,6-7,9H,2,5H2,1H3/t7-,9-/m1/s1
|
|
| InChIKey |
KTJVQZRMTKSKHC-VXNVDRBHSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 208.21 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.562 | MDCK Permeability: | 0.00003040 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.915 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.861 | Plasma Protein Binding (PPB): | 72.96% |
| Volume Distribution (VD): | 0.75 | Fu: | 47.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.333 | CYP1A2-substrate: | 0.485 |
| CYP2C19-inhibitor: | 0.456 | CYP2C19-substrate: | 0.166 |
| CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.294 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.317 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 9.763 | Half-life (T1/2): | 0.56 |
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ADMET: Toxicity
| hERG Blockers: | 0.087 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.19 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.194 | Maximum Recommended Daily Dose: | 0.659 |
| Skin Sensitization: | 0.124 | Carcinogencity: | 0.465 |
| Eye Corrosion: | 0.069 | Eye Irritation: | 0.574 |
| Respiratory Toxicity: | 0.82 |
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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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