NPs Basic Information
|
Name |
Paralactonic acid B
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
3-[(2S,3R)-3-hydroxy-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2H-pyran-5-yl]propanoic acid
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|
| SMILES |
C/C=C/C=C/[C@H]1[C@](C=C(C(=O)O1)CCC(=O)O)(C)O
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|
| InChI |
InChI=1S/C14H18O5/c1-3-4-5-6-11-14(2,18)9-10(13(17)19-11)7-8-12(15)16/h3-6,9,11,18H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t11-,14+/m0/s1
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|
| InChIKey |
CDXNXNADIWCCQX-XHBFMNLXSA-N
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|
| Synonyms |
Paralactonic acid B
|
|
| CAS | NA | |
| PubChem CID | 146683306 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 266.29 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.588 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.633 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.515 | Plasma Protein Binding (PPB): | 72.84% |
| Volume Distribution (VD): | 0.215 | Fu: | 30.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.988 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.82 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.09 |
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ADMET: Excretion
| Clearance (CL): | 2.208 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.308 |
| Drug-inuced Liver Injury (DILI): | 0.832 | AMES Toxicity: | 0.28 |
| Rat Oral Acute Toxicity: | 0.57 | Maximum Recommended Daily Dose: | 0.176 |
| Skin Sensitization: | 0.843 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.529 | Eye Irritation: | 0.881 |
| Respiratory Toxicity: | 0.466 |
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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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