NPs Basic Information
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Name |
Guignardone W
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| Molecular Formula | C22H34O6 | |
| IUPAC Name* |
1-(5,6-dihydroxy-6-methylhept-2-en-2-yl)-5-hydroxy-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
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| SMILES |
COC1CC(O)C2=C(CC3C(C(C)=CCC(O)C(C)(C)O)CCC3(C)O2)C1=O
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| InChI |
InChI=1S/C22H34O6/c1-12(6-7-18(24)21(2,3)26)13-8-9-22(4)15(13)10-14-19(25)17(27-5)11-16(23)20(14)28-22/h6,13,15-18,23-24,26H,7-11H2,1-5H3/b12-6-/t13-,15-,16-,17-,18?,22+/m0/s1
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| InChIKey |
QVAWCINKVFIQMS-IRTPCBCSSA-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: | 394.51 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.634 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.242 | 20% Bioavailability (F20%): | 0.87 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.658 | Plasma Protein Binding (PPB): | 62.67% |
| Volume Distribution (VD): | 1.595 | Fu: | 24.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.237 |
| CYP2C19-inhibitor: | 0.006 | CYP2C19-substrate: | 0.856 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.094 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.337 |
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ADMET: Excretion
| Clearance (CL): | 12.281 | Half-life (T1/2): | 0.354 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.733 |
| Drug-inuced Liver Injury (DILI): | 0.785 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.985 | Maximum Recommended Daily Dose: | 0.325 |
| Skin Sensitization: | 0.064 | Carcinogencity: | 0.252 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.077 |
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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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