NPs Basic Information
|
Name |
Phomopsolidone B
|
| Molecular Formula | C15H22O6 | |
| IUPAC Name* |
[(E,4S,5S)-4,5-dihydroxy-1-(5-oxooxolan-2-yl)hex-2-enyl] (E)-2-methylbut-2-enoate
|
|
| SMILES |
C/C=C(\C)/C(=O)OC(/C=C/[C@@H]([C@H](C)O)O)C1CCC(=O)O1
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|
| InChI |
InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11-,12?,13?/m0/s1
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|
| InChIKey |
KDJQJYVWRNNMAM-AYRSGXSMSA-N
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|
| Synonyms |
Phomopsolidone B
|
|
| CAS | NA | |
| PubChem CID | 101876423 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 298.33 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.436 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.821 | MDCK Permeability: | 0.00006960 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.976 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.803 | Plasma Protein Binding (PPB): | 76.11% |
| Volume Distribution (VD): | 0.667 | Fu: | 15.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.454 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.583 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.148 | CYP3A4-substrate: | 0.265 |
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ADMET: Excretion
| Clearance (CL): | 3.681 | Half-life (T1/2): | 0.87 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.37 |
| Drug-inuced Liver Injury (DILI): | 0.333 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.264 | Maximum Recommended Daily Dose: | 0.838 |
| Skin Sensitization: | 0.139 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.082 |
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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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