NPs Basic Information
|
Name |
(-)-asperglactam A
|
| Molecular Formula | C18H19NO6 | |
| IUPAC Name* |
(3S)-3-(2,6-dimethoxyphenyl)-4-hydroxy-6-(hydroxymethyl)-7-methoxy-2,3-dihydroisoindol-1-one
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|
| SMILES |
COC1=C(C(=CC=C1)OC)[C@@H]2C3=C(C=C(C(=C3C(=O)N2)OC)CO)O
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|
| InChI |
InChI=1S/C18H19NO6/c1-23-11-5-4-6-12(24-2)14(11)16-13-10(21)7-9(8-20)17(25-3)15(13)18(22)19-16/h4-7,16,20-21H,8H2,1-3H3,(H,19,22)/t16-/m0/s1
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|
| InChIKey |
JCWCDHZHGMHDQR-INIZCTEOSA-N
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|
| Synonyms |
(-)-asperglactam A
|
|
| CAS | NA | |
| PubChem CID | 146684271 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 345.3 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.041 | MDCK Permeability: | 0.00000941 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.601 |
| Human Intestinal Absorption (HIA): | 0.064 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.759 | Plasma Protein Binding (PPB): | 63.20% |
| Volume Distribution (VD): | 0.896 | Fu: | 24.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.555 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.893 |
| CYP2C9-inhibitor: | 0.406 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.431 | CYP3A4-substrate: | 0.825 |
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ADMET: Excretion
| Clearance (CL): | 5.491 | Half-life (T1/2): | 0.784 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.721 | AMES Toxicity: | 0.543 |
| Rat Oral Acute Toxicity: | 0.14 | Maximum Recommended Daily Dose: | 0.971 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.048 |
| Respiratory Toxicity: | 0.924 |
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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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