NPs Basic Information
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Name |
Salimyxin B
|
| Molecular Formula | C21H32O4 | |
| IUPAC Name* |
(3aS,5aR,6R,8aR)-3a-hydroxy-6-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
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| SMILES |
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)O3)O)C
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| InChI |
InChI=1S/C21H32O4/c1-13(6-7-14(2)19(3,4)23)15-8-9-16-17-12-18(22)25-21(17,24)11-10-20(15,16)5/h6-7,12-16,23-24H,8-11H2,1-5H3/b7-6+/t13-,14+,15-,16+,20-,21+/m1/s1
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| InChIKey |
SHUNDKCHHXBLQQ-FVAQLPKLSA-N
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|
| Synonyms |
Salimyxin B
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|
| CAS | NA | |
| PubChem CID | 72163794 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 348.5 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.637 | MDCK Permeability: | 0.00003810 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.722 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 81.03% |
| Volume Distribution (VD): | 0.905 | Fu: | 2.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.255 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.824 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.437 | CYP3A4-substrate: | 0.839 |
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ADMET: Excretion
| Clearance (CL): | 4.513 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.189 |
| Drug-inuced Liver Injury (DILI): | 0.371 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.772 | Maximum Recommended Daily Dose: | 0.97 |
| Skin Sensitization: | 0.442 | Carcinogencity: | 0.166 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.311 |
| Respiratory Toxicity: | 0.926 |
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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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