NPs Basic Information
|
Name |
xylarolide
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
4,5-dihydroxy-2-propyl-2,3,4,5-tetrahydrooxecin-10-one
|
|
| SMILES |
CCCC1CC(O)C(O)C=CC=CC(=O)O1
|
|
| InChI |
InChI=1S/C12H18O4/c1-2-5-9-8-11(14)10(13)6-3-4-7-12(15)16-9/h3-4,6-7,9-11,13-14H,2,5,8H2,1H3/b6-3+,7-4-/t9-,10+,11+/m1/s1
|
|
| InChIKey |
KSWHPGQTYZAFGO-UJYMPLBZSA-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: | 226.27 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.509 | MDCK Permeability: | 0.00005500 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.805 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 67.70% |
| Volume Distribution (VD): | 0.283 | Fu: | 44.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.117 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.538 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.101 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 9.373 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.483 | AMES Toxicity: | 0.763 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.705 |
| Eye Corrosion: | 0.871 | Eye Irritation: | 0.43 |
| Respiratory Toxicity: | 0.126 |
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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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