NPs Basic Information
|
Name |
Coriloxine
|
| Molecular Formula | C8H10O4 | |
| IUPAC Name* |
5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
|
|
| SMILES |
COC1=CC(=O)C2OC2(C)C1O
|
|
| InChI |
InChI=1S/C8H10O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,6-7,10H,1-2H3/t6-,7-,8+/m0/s1
|
|
| InChIKey |
AIVUQNKTJDAYQX-BIIVOSGPSA-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: | 170.16 | ALogp: | -0.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.565 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.586 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.682 | Plasma Protein Binding (PPB): | 21.29% |
| Volume Distribution (VD): | 1.066 | Fu: | 82.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.861 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.481 |
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ADMET: Excretion
| Clearance (CL): | 10.836 | Half-life (T1/2): | 0.866 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.789 | AMES Toxicity: | 0.623 |
| Rat Oral Acute Toxicity: | 0.908 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.297 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.669 |
| Respiratory Toxicity: | 0.776 |
