NPs Basic Information
|
Name |
Exserolide E
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
(2R,3aR,9bR)-6-hydroxy-2-[(1S)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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|
| SMILES |
CC[C@@H]([C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O
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|
| InChI |
InChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9+,11+,14+/m0/s1
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| InChIKey |
IELGRTIPFVIRGM-AUDJIGTPSA-N
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|
| Synonyms |
Exserolide E; CHEMBL4218070
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|
| CAS | NA | |
| PubChem CID | 139588360 | |
| ChEMBL ID | CHEMBL4218070 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 324.32 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.819 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 63.27% |
| Volume Distribution (VD): | 0.881 | Fu: | 15.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.098 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.85 |
| CYP2C9-inhibitor: | 0.094 | CYP2C9-substrate: | 0.736 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.279 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 6.789 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.278 |
| Drug-inuced Liver Injury (DILI): | 0.481 | AMES Toxicity: | 0.203 |
| Rat Oral Acute Toxicity: | 0.336 | Maximum Recommended Daily Dose: | 0.103 |
| Skin Sensitization: | 0.376 | Carcinogencity: | 0.31 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.115 |
| Respiratory Toxicity: | 0.452 |
