NPs Basic Information
|
Name |
Saturnispol D
|
| Molecular Formula | C22H24O5 | |
| IUPAC Name* |
(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
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| SMILES |
C[C@@]12[C@@H](C[C@@H](C(=C(C=CC=CCO)O)C1=O)[C@@](C2=O)(C)O)C3=CC=CC=C3
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| InChI |
InChI=1S/C22H24O5/c1-21-15(14-9-5-3-6-10-14)13-16(22(2,27)20(21)26)18(19(21)25)17(24)11-7-4-8-12-23/h3-11,15-16,23-24,27H,12-13H2,1-2H3/t15-,16-,21+,22+/m0/s1
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| InChIKey |
ZUBZPOISGUHSQT-RZTYQLBFSA-N
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| Synonyms |
Saturnispol D
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|
| CAS | NA | |
| PubChem CID | 139590669 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 368.4 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.328 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.172 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.929 | Plasma Protein Binding (PPB): | 64.18% |
| Volume Distribution (VD): | 0.924 | Fu: | 26.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.758 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.186 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.075 |
| CYP3A4-inhibitor: | 0.863 | CYP3A4-substrate: | 0.747 |
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ADMET: Excretion
| Clearance (CL): | 5.902 | Half-life (T1/2): | 0.517 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.358 | AMES Toxicity: | 0.169 |
| Rat Oral Acute Toxicity: | 0.784 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.766 | Carcinogencity: | 0.878 |
| Eye Corrosion: | 0.924 | Eye Irritation: | 0.467 |
| Respiratory Toxicity: | 0.958 |
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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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