NPs Basic Information
|
Name |
(3R)-7-oxo-de-O-methyllasiodiplodin
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| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
(4R)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,8-dione
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|
| SMILES |
C[C@@H]1CCCC(=O)CCCC2=C(C(=CC(=C2)O)O)C(=O)O1
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|
| InChI |
InChI=1S/C16H20O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,18-19H,2-7H2,1H3/t10-/m1/s1
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|
| InChIKey |
AOWCMVPFOMNSMB-SNVBAGLBSA-N
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|
| Synonyms |
(3R)-7-oxo-de-O-methyllasiodiplodin
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|
| CAS | NA | |
| PubChem CID | 139590427 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 292.33 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.715 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.419 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.111 | Plasma Protein Binding (PPB): | 89.63% |
| Volume Distribution (VD): | 0.718 | Fu: | 7.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.463 |
| CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.538 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.918 | CYP2D6-substrate: | 0.657 |
| CYP3A4-inhibitor: | 0.462 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 13.344 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.173 |
| Drug-inuced Liver Injury (DILI): | 0.356 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.326 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.492 |
| Respiratory Toxicity: | 0.318 |
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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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