NPs Basic Information
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Name |
Guignardone V
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
7-acetyl-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
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| SMILES |
CC(=O)C1CCC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1
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| InChI |
InChI=1S/C16H20O5/c1-8(17)9-3-4-15(2)11(9)5-10-13(21-15)12-6-16(19,7-20-12)14(10)18/h9,11-12,19H,3-7H2,1-2H3/t9-,11-,12-,15+,16+/m0/s1
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|
| InChIKey |
QPUANSSRWQEYEB-JMHSHNQBSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 292.33 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.695 | Plasma Protein Binding (PPB): | 65.89% |
| Volume Distribution (VD): | 0.805 | Fu: | 36.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.862 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.155 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.761 |
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ADMET: Excretion
| Clearance (CL): | 11.594 | Half-life (T1/2): | 0.313 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.707 |
| Drug-inuced Liver Injury (DILI): | 0.685 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.746 | Maximum Recommended Daily Dose: | 0.739 |
| Skin Sensitization: | 0.438 | Carcinogencity: | 0.562 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.045 |
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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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